[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate

C20H36N4O7S10 — CID 91037659

IUPAC[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate
SMILESO=C(CCO)C/N=C/SCSCSCNC(=O)SCSCSCS(=O)C=NCSCSCSCNC(=O)OCCO
InChIInChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h6,10,25-26H,1-5,7-9,11-17H2,(H,23,28)(H,24,29)/b21-6+,22-10?
InChIKeyJHMHZTYIRZIWSI-CYGMXVQQSA-N
MW765.20 g/mol
LogP4.35
Rot. Bonds28

About [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate

[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate (PubChem CID 91037659) has the molecular formula C20H36N4O7S10 and a molecular weight of 765.20 g/mol. Its IUPAC name is [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate.

Molecular Properties

Compound Name[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate
PubChem CID91037659
Molecular FormulaC20H36N4O7S10
Molecular Weight765.20 g/mol
Exact Mass763.98
IUPAC Name[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate
SMILESO=C(CCO)C/N=C/SCSCSCNC(=O)SCSCSCS(=O)C=NCSCSCSCNC(=O)OCCO
InChIInChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h6,10,25-26H,1-5,7-9,11-17H2,(H,23,28)(H,24,29)/b21-6+,22-10?
InChIKeyJHMHZTYIRZIWSI-CYGMXVQQSA-N
XLogP4.35
TPSA166.75 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.20
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate with MolForge

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Related Compounds

2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
CID 58671383
S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate
CID 59488518
hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488131
hydroxymethylsulfanylmethoxy (1Z)-N-[[[(Z)-methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671266
2-hydroxyethyl N-(methylsulfanylmethylsulfanylmethylsulfanylmethyl)carbamate
CID 58670771
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
CID 58671157
2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670515
2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488424
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670720
3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488272
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate
CID 58670675

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate?
The IUPAC name of [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate (CID 91037659) is [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate.
What is the SMILES notation for [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate?
The canonical SMILES for [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate is O=C(CCO)C/N=C/SCSCSCNC(=O)SCSCSCS(=O)C=NCSCSCSCNC(=O)OCCO.
What is the InChIKey of [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate?
The InChIKey is JHMHZTYIRZIWSI-CYGMXVQQSA-N. The full InChI is InChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h6,10,25-26H,1-5,7-9,11-17H2,(H,23,28)(H,24,29)/b21-6+,22-10?.
What are the key properties of [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate?
[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate has a molecular weight of 765.20 g/mol, XLogP of 4.35, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate is sourced from PubChem (CID 91037659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).