N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide

C15H21ClN2OS — CID 19189257

IUPACN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2OS/c1-9-6-10(2)13(11(16)7-9)18-14(20)17-12(19)8-15(3,4)5/h6-7H,8H2,1-5H3,(H2,17,18,19,20)
InChIKeyGJVKALGJEYPFLM-UHFFFAOYSA-N
MW312.87 g/mol
LogP4.21
Rot. Bonds2

About N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide

N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide (PubChem CID 19189257) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
PubChem CID19189257
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2OS/c1-9-6-10(2)13(11(16)7-9)18-14(20)17-12(19)8-15(3,4)5/h6-7H,8H2,1-5H3,(H2,17,18,19,20)
InChIKeyGJVKALGJEYPFLM-UHFFFAOYSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 19187897
N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
N'-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)oxamide
CID 108506923
1-(2-chloro-4,6-dimethylphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5012399
N-(2-chloro-4,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 109008811
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
N-(2-chloro-4,6-dimethylphenyl)-5-hydroxypentanamide
CID 79018968
2-cyclopentyl-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 54786405
N-(2-chloro-4,6-dimethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008818

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide (CID 19189257) is N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide is Cc1cc(C)c(NC(=S)NC(=O)CC(C)(C)C)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide?
The InChIKey is GJVKALGJEYPFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-9-6-10(2)13(11(16)7-9)18-14(20)17-12(19)8-15(3,4)5/h6-7H,8H2,1-5H3,(H2,17,18,19,20).
What are the key properties of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide?
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide has a molecular weight of 312.87 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19189257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).