methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate

C13H27N3O2S2 — CID 88815737

IUPACmethyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate
SMILESCCCCSN(SCCCC)C(=O)N/C(=N/CC)OC
InChIInChI=1S/C13H27N3O2S2/c1-5-8-10-19-16(20-11-9-6-2)13(17)15-12(18-4)14-7-3/h5-11H2,1-4H3,(H,14,15,17)
InChIKeyAGZLGMDNNYHYOI-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.92
Rot. Bonds9

About methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate

methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate (PubChem CID 88815737) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate.

Molecular Properties

Compound Namemethyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate
PubChem CID88815737
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Namemethyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate
SMILESCCCCSN(SCCCC)C(=O)N/C(=N/CC)OC
InChIInChI=1S/C13H27N3O2S2/c1-5-8-10-19-16(20-11-9-6-2)13(17)15-12(18-4)14-7-3/h5-11H2,1-4H3,(H,14,15,17)
InChIKeyAGZLGMDNNYHYOI-UHFFFAOYSA-N
XLogP3.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate
CID 88816144
methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
CID 54566375
methyl butylsulfanylformate
CID 18471928
methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 173453378
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
CID 173453323
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
1,1-bis(butylsulfanyl)guanidine
CID 87544034
CID 164686019
CID 164686019
methyl 13-butylsulfanyltridecanoate
CID 91736181

Frequently Asked Questions

What is the IUPAC name of methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate?
The IUPAC name of methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate (CID 88815737) is methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate.
What is the SMILES notation for methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate?
The canonical SMILES for methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate is CCCCSN(SCCCC)C(=O)N/C(=N/CC)OC.
What is the InChIKey of methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate?
The InChIKey is AGZLGMDNNYHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-5-8-10-19-16(20-11-9-6-2)13(17)15-12(18-4)14-7-3/h5-11H2,1-4H3,(H,14,15,17).
What are the key properties of methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate?
methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate has a molecular weight of 321.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate is sourced from PubChem (CID 88815737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).