ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate

C11H20N4O3S — CID 173453261

IUPACethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)NSC1CCCCC1)NC(N)=O
InChIInChI=1S/C11H20N4O3S/c1-2-18-11(13-9(12)16)14-10(17)15-19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H4,12,13,14,15,16,17)
InChIKeyAETDDIKDHAKFQO-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.74
Rot. Bonds3

About ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate

ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate (PubChem CID 173453261) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate
PubChem CID173453261
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Nameethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)NSC1CCCCC1)NC(N)=O
InChIInChI=1S/C11H20N4O3S/c1-2-18-11(13-9(12)16)14-10(17)15-19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H4,12,13,14,15,16,17)
InChIKeyAETDDIKDHAKFQO-UHFFFAOYSA-N
XLogP1.74
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate (CID 173453261) is ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate is CCOC(=NC(=O)NSC1CCCCC1)NC(N)=O.
What is the InChIKey of ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The InChIKey is AETDDIKDHAKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-2-18-11(13-9(12)16)14-10(17)15-19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H4,12,13,14,15,16,17).
What are the key properties of ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate?
ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate has a molecular weight of 288.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).