2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide

C13H14Cl2N2OS — CID 110190354

IUPAC2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCc1cccc(NC(=S)NC(=O)C2(C)CC2(Cl)Cl)c1
InChIInChI=1S/C13H14Cl2N2OS/c1-8-4-3-5-9(6-8)16-11(19)17-10(18)12(2)7-13(12,14)15/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyOWECZTAAHPKUFT-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.39
Rot. Bonds2

About 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide (PubChem CID 110190354) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide
PubChem CID110190354
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCc1cccc(NC(=S)NC(=O)C2(C)CC2(Cl)Cl)c1
InChIInChI=1S/C13H14Cl2N2OS/c1-8-4-3-5-9(6-8)16-11(19)17-10(18)12(2)7-13(12,14)15/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyOWECZTAAHPKUFT-UHFFFAOYSA-N
XLogP3.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 110190236
(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 2375668
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
2,2-dichloro-N-[3-(cyclopropanecarbonylamino)phenyl]-1-methylcyclopropane-1-carboxamide
CID 46570320
1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
CID 2206426
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 1346186
N-(3-methylphenyl)acetamide
CID 10843
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide (CID 110190354) is 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide is Cc1cccc(NC(=S)NC(=O)C2(C)CC2(Cl)Cl)c1.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide?
The InChIKey is OWECZTAAHPKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-8-4-3-5-9(6-8)16-11(19)17-10(18)12(2)7-13(12,14)15/h3-6H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide has a molecular weight of 317.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 110190354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).