2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate

C22H48N10S4 — CID 71588447

IUPAC2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCCN(CCS/C(=N/C)NC)CCN(CCS/C(=N/C)NC)CCS/C(=N/C)NC
InChIInChI=1S/C22H48N10S4/c1-23-19(24-2)33-15-11-31(12-16-34-20(25-3)26-4)9-10-32(13-17-35-21(27-5)28-6)14-18-36-22(29-7)30-8/h9-18H2,1-8H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyUVIRZOYAVPLRJV-UHFFFAOYSA-N
MW580.96 g/mol
LogP1.34
Rot. Bonds15

About 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate

2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate (PubChem CID 71588447) has the molecular formula C22H48N10S4 and a molecular weight of 580.96 g/mol. Its IUPAC name is 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate
PubChem CID71588447
Molecular FormulaC22H48N10S4
Molecular Weight580.96 g/mol
Exact Mass580.29
IUPAC Name2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCCN(CCS/C(=N/C)NC)CCN(CCS/C(=N/C)NC)CCS/C(=N/C)NC
InChIInChI=1S/C22H48N10S4/c1-23-19(24-2)33-15-11-31(12-16-34-20(25-3)26-4)9-10-32(13-17-35-21(27-5)28-6)14-18-36-22(29-7)30-8/h9-18H2,1-8H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyUVIRZOYAVPLRJV-UHFFFAOYSA-N
XLogP1.34
TPSA104.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.96
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate with MolForge

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Related Compounds

3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
CID 131224532
but-3-enyl N,N'-dimethylcarbamimidothioate
CID 131169747
3-hydroxybutyl N,N'-dimethylcarbamimidothioate
CID 131224543
2-(4-methoxyphenoxy)ethyl N,N'-dimethylcarbamimidothioate
CID 2473500
[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
CID 110004676
nitroso N,N'-dimethylcarbamimidothioate
CID 23278971
2H-tetrazol-5-ylmethyl N,N'-dimethylcarbamimidothioate
CID 131001418
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
CID 2444498
pentan-2-yl N,N'-dimethylcarbamimidothioate
CID 131224536
(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
CID 130987878
1-cyanopropyl N,N'-dimethylcarbamimidothioate
CID 130839885

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate (CID 71588447) is 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCCN(CCS/C(=N/C)NC)CCN(CCS/C(=N/C)NC)CCS/C(=N/C)NC.
What is the InChIKey of 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate?
The InChIKey is UVIRZOYAVPLRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N10S4/c1-23-19(24-2)33-15-11-31(12-16-34-20(25-3)26-4)9-10-32(13-17-35-21(27-5)28-6)14-18-36-22(29-7)30-8/h9-18H2,1-8H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate?
2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate has a molecular weight of 580.96 g/mol, XLogP of 1.34, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 71588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).