N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide

C18H20ClN3OS — CID 53371643

IUPACN-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C18H20ClN3OS/c1-18(2,3)12-6-4-11(5-7-12)16(23)22-17(24)21-15-9-8-13(20)10-14(15)19/h4-10H,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyRMKMVHHRHCQJPO-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.35
Rot. Bonds2

About N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 53371643) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID53371643
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC NameN-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C18H20ClN3OS/c1-18(2,3)12-6-4-11(5-7-12)16(23)22-17(24)21-15-9-8-13(20)10-14(15)19/h4-10H,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyRMKMVHHRHCQJPO-UHFFFAOYSA-N
XLogP4.35
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-amino-2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 91673952
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
4-amino-N-(4-amino-2-chlorophenyl)benzamide
CID 577458
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide (CID 53371643) is N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2Cl)cc1.
What is the InChIKey of N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is RMKMVHHRHCQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-18(2,3)12-6-4-11(5-7-12)16(23)22-17(24)21-15-9-8-13(20)10-14(15)19/h4-10H,20H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 361.90 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 53371643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).