4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide

C19H21ClN2OS — CID 53371904

IUPAC4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(Cl)c1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21ClN2OS/c1-12-6-5-7-15(20)16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeySNQJTYSQPWWHKS-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.07
Rot. Bonds2

About 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide (PubChem CID 53371904) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
PubChem CID53371904
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(Cl)c1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21ClN2OS/c1-12-6-5-7-15(20)16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeySNQJTYSQPWWHKS-UHFFFAOYSA-N
XLogP5.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.07
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

4-tert-butyl-N-(2-chloro-6-methylphenyl)benzamide
CID 721211
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843
2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 110190348
4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide
CID 88874643
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]benzamide
CID 113001418
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371643
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-(2-amino-6-chlorophenyl)-4-tert-butylbenzamide
CID 62083724
2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide (CID 53371904) is 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide is Cc1cccc(Cl)c1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide?
The InChIKey is SNQJTYSQPWWHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-12-6-5-7-15(20)16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24).
What are the key properties of 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide has a molecular weight of 360.91 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 53371904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).