2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide

C13H14Cl2N2OS — CID 3300772

IUPAC2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H14Cl2N2OS/c1-12(8-13(12,14)15)10(18)16-11(19)17(2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18,19)
InChIKeyIFSUAVMIUGUSKU-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.11
Rot. Bonds2

About 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide (PubChem CID 3300772) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide
PubChem CID3300772
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H14Cl2N2OS/c1-12(8-13(12,14)15)10(18)16-11(19)17(2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18,19)
InChIKeyIFSUAVMIUGUSKU-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3-methylbutanamide
CID 3091280
2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide
CID 3476067
1-(2-Cyanoethyl)-3-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1-phenylthiourea
CID 3955362
N-[ethyl(phenyl)carbamothioyl]cyclopropanecarboxamide
CID 833541
3-methyl-N-(phenylcarbamothioyl)butanamide
CID 884037
N-(phenylcarbamothioyl)butanamide
CID 916626
N-(1-((Anilinocarbothioyl)amino)-2,2,2-trichloroethyl)-3,3-dimethylbutanamide
CID 4384615
4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 139081499
N-(anilinocarbonothioyl)-3,3-dimethylbutanamide
CID 734548
2,2-dimethyl-N-(phenylcarbamothioyl)propanamide
CID 802822
N'-(2,2-dimethylpropanoyl)-N-methyl-N-phenylthiourea
CID 824473

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide (CID 3300772) is 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide is CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide?
The InChIKey is IFSUAVMIUGUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-12(8-13(12,14)15)10(18)16-11(19)17(2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18,19).
What are the key properties of 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide has a molecular weight of 317.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3300772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).