2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

C15H15Cl2N3OS — CID 3955362

IUPAC2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C15H15Cl2N3OS/c1-14(10-15(14,16)17)12(21)19-13(22)20(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,19,21,22)
InChIKeyQHKUQGBFJJRZOQ-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.39
Rot. Bonds4

About 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 3955362) has the molecular formula C15H15Cl2N3OS and a molecular weight of 356.28 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
PubChem CID3955362
Molecular FormulaC15H15Cl2N3OS
Molecular Weight356.28 g/mol
Exact Mass355.03
IUPAC Name2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C15H15Cl2N3OS/c1-14(10-15(14,16)17)12(21)19-13(22)20(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,19,21,22)
InChIKeyQHKUQGBFJJRZOQ-UHFFFAOYSA-N
XLogP3.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (CID 3955362) is 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is QHKUQGBFJJRZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3OS/c1-14(10-15(14,16)17)12(21)19-13(22)20(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,19,21,22).
What are the key properties of 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 356.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-cyanoethyl(phenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 3955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).