methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

C16H22Cl2N4O3S — CID 173453247

IUPACmethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCC(C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC
InChIInChI=1S/C16H22Cl2N4O3S/c1-6-10(2)22(16(25-5)19-14(23)21(3)4)15(24)20-26-13-8-11(17)7-12(18)9-13/h7-10H,6H2,1-5H3,(H,20,24)
InChIKeyCMONHQJQKZYMKT-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.49
Rot. Bonds4

About methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (PubChem CID 173453247) has the molecular formula C16H22Cl2N4O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
PubChem CID173453247
Molecular FormulaC16H22Cl2N4O3S
Molecular Weight421.35 g/mol
Exact Mass420.08
IUPAC Namemethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCC(C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC
InChIInChI=1S/C16H22Cl2N4O3S/c1-6-10(2)22(16(25-5)19-14(23)21(3)4)15(24)20-26-13-8-11(17)7-12(18)9-13/h7-10H,6H2,1-5H3,(H,20,24)
InChIKeyCMONHQJQKZYMKT-UHFFFAOYSA-N
XLogP4.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.49
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-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (CID 173453247) is methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is CCC(C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC.
What is the InChIKey of methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The InChIKey is CMONHQJQKZYMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4O3S/c1-6-10(2)22(16(25-5)19-14(23)21(3)4)15(24)20-26-13-8-11(17)7-12(18)9-13/h7-10H,6H2,1-5H3,(H,20,24).
What are the key properties of methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate has a molecular weight of 421.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).