cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate

C18H25ClN4O3S — CID 173453276

IUPACcyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate
SMILESCN(C)C(=O)N=C(OC1CCCCC1)N(C)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4O3S/c1-22(2)16(24)20-18(26-14-9-5-4-6-10-14)23(3)17(25)21-27-15-11-7-8-13(19)12-15/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,21,25)
InChIKeyGQJCZPFJJBCLRG-UHFFFAOYSA-N
MW412.94 g/mol
LogP4.38
Rot. Bonds3

About cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate

cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate (PubChem CID 173453276) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate.

Molecular Properties

Compound Namecyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate
PubChem CID173453276
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Namecyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate
SMILESCN(C)C(=O)N=C(OC1CCCCC1)N(C)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4O3S/c1-22(2)16(24)20-18(26-14-9-5-4-6-10-14)23(3)17(25)21-27-15-11-7-8-13(19)12-15/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,21,25)
InChIKeyGQJCZPFJJBCLRG-UHFFFAOYSA-N
XLogP4.38
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate?
The IUPAC name of cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate (CID 173453276) is cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate.
What is the SMILES notation for cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate?
The canonical SMILES for cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate is CN(C)C(=O)N=C(OC1CCCCC1)N(C)C(=O)NSc1cccc(Cl)c1.
What is the InChIKey of cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate?
The InChIKey is GQJCZPFJJBCLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3S/c1-22(2)16(24)20-18(26-14-9-5-4-6-10-14)23(3)17(25)21-27-15-11-7-8-13(19)12-15/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,21,25).
What are the key properties of cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate?
cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate has a molecular weight of 412.94 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate is sourced from PubChem (CID 173453276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).