N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide

C26H28ClN3O2S — CID 70688219

IUPACN-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2S/c1-26(2,3)18-11-9-17(10-12-18)16-28-25(33)29-19-13-14-22(23(15-19)32-4)30-24(31)20-7-5-6-8-21(20)27/h5-15H,16H2,1-4H3,(H,30,31)(H2,28,29,33)
InChIKeyYUNMNKAYRDWCSK-UHFFFAOYSA-N
MW482.05 g/mol
LogP6.39
Rot. Bonds6

About N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide

N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide (PubChem CID 70688219) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
PubChem CID70688219
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC NameN-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2S/c1-26(2,3)18-11-9-17(10-12-18)16-28-25(33)29-19-13-14-22(23(15-19)32-4)30-24(31)20-7-5-6-8-21(20)27/h5-15H,16H2,1-4H3,(H,30,31)(H2,28,29,33)
InChIKeyYUNMNKAYRDWCSK-UHFFFAOYSA-N
XLogP6.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-ethoxy-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 9955646
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide (CID 70688219) is N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide is COc1cc(NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is YUNMNKAYRDWCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-26(2,3)18-11-9-17(10-12-18)16-28-25(33)29-19-13-14-22(23(15-19)32-4)30-24(31)20-7-5-6-8-21(20)27/h5-15H,16H2,1-4H3,(H,30,31)(H2,28,29,33).
What are the key properties of N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 482.05 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 70688219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).