methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

C15H21ClN4O3S — CID 173453386

IUPACmethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C15H21ClN4O3S/c1-10(2)20(15(23-5)17-13(21)19(3)4)14(22)18-24-12-8-6-7-11(16)9-12/h6-10H,1-5H3,(H,18,22)
InChIKeyOWTQPWRICRXTAK-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.45
Rot. Bonds3

About methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (PubChem CID 173453386) has the molecular formula C15H21ClN4O3S and a molecular weight of 372.88 g/mol. Its IUPAC name is methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.

Molecular Properties

Compound Namemethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
PubChem CID173453386
Molecular FormulaC15H21ClN4O3S
Molecular Weight372.88 g/mol
Exact Mass372.10
IUPAC Namemethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C15H21ClN4O3S/c1-10(2)20(15(23-5)17-13(21)19(3)4)14(22)18-24-12-8-6-7-11(16)9-12/h6-10H,1-5H3,(H,18,22)
InChIKeyOWTQPWRICRXTAK-UHFFFAOYSA-N
XLogP3.45
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.45
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 methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The IUPAC name of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (CID 173453386) is methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.
What is the SMILES notation for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The canonical SMILES for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is COC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C.
What is the InChIKey of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The InChIKey is OWTQPWRICRXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3S/c1-10(2)20(15(23-5)17-13(21)19(3)4)14(22)18-24-12-8-6-7-11(16)9-12/h6-10H,1-5H3,(H,18,22).
What are the key properties of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate has a molecular weight of 372.88 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is sourced from PubChem (CID 173453386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).