N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide

C28H30ClN3O3S — CID 53372948

IUPACN-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C28H30ClN3O3S/c1-6-32(27(36)31-25(33)18-11-13-19(14-12-18)28(2,3)4)20-15-16-23(24(17-20)35-5)30-26(34)21-9-7-8-10-22(21)29/h7-17H,6H2,1-5H3,(H,30,34)(H,31,33,36)
InChIKeyDOMIWUJHYOXYPN-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.44
Rot. Bonds6

About N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide

N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide (PubChem CID 53372948) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide
PubChem CID53372948
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC NameN-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C28H30ClN3O3S/c1-6-32(27(36)31-25(33)18-11-13-19(14-12-18)28(2,3)4)20-15-16-23(24(17-20)35-5)30-26(34)21-9-7-8-10-22(21)29/h7-17H,6H2,1-5H3,(H,30,34)(H,31,33,36)
InChIKeyDOMIWUJHYOXYPN-UHFFFAOYSA-N
XLogP6.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]-2-chlorobenzamide
CID 2174562
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxy-phenyl]benzamide
CID 5272234
N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
CID 53372563
4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 53372688
4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxy-phenyl]carbamothioyl]benzamide
CID 70686100
ethyl N-(4-tert-butylbenzoyl)-N'-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamimidothioate
CID 136015144
2-chloro-N-{4-[(2-fluorobenzoyl)amino]-2-methoxyphenyl}benzamide
CID 1313347
4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride
CID 70683978
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxy-phenyl]benzamide
CID 5272241
N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371646
4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide
CID 53371778
N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide
CID 53372692

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide (CID 53372948) is N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide is CCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is DOMIWUJHYOXYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-6-32(27(36)31-25(33)18-11-13-19(14-12-18)28(2,3)4)20-15-16-23(24(17-20)35-5)30-26(34)21-9-7-8-10-22(21)29/h7-17H,6H2,1-5H3,(H,30,34)(H,31,33,36).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide?
N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 524.09 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 53372948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).