2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

C13H13Cl3N2OS — CID 110190348

IUPAC2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl3N2OS/c1-7-4-3-5-8(14)9(7)17-11(20)18-10(19)12(2)6-13(12,15)16/h3-5H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyJAWJFFYYLPYMHV-UHFFFAOYSA-N
MW351.69 g/mol
LogP4.05
Rot. Bonds2

About 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 110190348) has the molecular formula C13H13Cl3N2OS and a molecular weight of 351.69 g/mol. Its IUPAC name is 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
PubChem CID110190348
Molecular FormulaC13H13Cl3N2OS
Molecular Weight351.69 g/mol
Exact Mass349.98
IUPAC Name2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl3N2OS/c1-7-4-3-5-8(14)9(7)17-11(20)18-10(19)12(2)6-13(12,15)16/h3-5H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyJAWJFFYYLPYMHV-UHFFFAOYSA-N
XLogP4.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.69
LogP ≤ 54.05
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-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide
CID 110190354
4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
CID 53371904
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
2,2-dichloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 51297991
1-(2-chloro-6-methylphenyl)-3-cyclopropylthiourea
CID 116509252
N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276
N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 54786198
1-amino-N-(2-chloro-6-methylphenyl)cyclobutane-1-carboxamide
CID 81169248
4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
CID 66255526
N-(2-chloro-6-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 66256845
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (CID 110190348) is 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is Cc1cccc(Cl)c1NC(=S)NC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JAWJFFYYLPYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2OS/c1-7-4-3-5-8(14)9(7)17-11(20)18-10(19)12(2)6-13(12,15)16/h3-5H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 351.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 110190348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).