4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride

C27H31ClN4O3S — CID 70683978

IUPAC4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride
SMILESCNc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2OC)cc1.Cl
InChIInChI=1S/C27H30N4O3S.ClH/c1-27(2,3)19-10-6-17(7-11-19)25(33)31-26(35)29-21-14-15-22(23(16-21)34-5)30-24(32)18-8-12-20(28-4)13-9-18;/h6-16,28H,1-5H3,(H,30,32)(H2,29,31,33,35);1H
InChIKeyZZKJFKLEKMVFJJ-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.84
Rot. Bonds6

About 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride

4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride (PubChem CID 70683978) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride
PubChem CID70683978
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride
SMILESCNc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2OC)cc1.Cl
InChIInChI=1S/C27H30N4O3S.ClH/c1-27(2,3)19-10-6-17(7-11-19)25(33)31-26(35)29-21-14-15-22(23(16-21)34-5)30-24(32)18-8-12-20(28-4)13-9-18;/h6-16,28H,1-5H3,(H,30,32)(H2,29,31,33,35);1H
InChIKeyZZKJFKLEKMVFJJ-UHFFFAOYSA-N
XLogP5.84
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
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
N-{2,5-Diethoxy-4-[3-(2-methoxy-phenyl)-thioureido]-phenyl}-2-methyl-benzamide
CID 1172456
N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 1322277
N-{2,5-Diethoxy-4-[3-(tetrahydro-furan-2-ylmethyl)-thioureido]-phenyl}-4-methyl-benzamide
CID 3170819
N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide
CID 3170820
N-{2,5-Diethoxy-4-[3-(tetrahydro-furan-2-ylmethyl)-thioureido]-phenyl}-2-methyl-benzamide
CID 3186767
N-{3-methoxy-4-[(phenylacetyl)amino]phenyl}benzamide
CID 1295708
N-[2,5-dimethoxy-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 1301836

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride (CID 70683978) is 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride is CNc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2OC)cc1.Cl.
What is the InChIKey of 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride?
The InChIKey is ZZKJFKLEKMVFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S.ClH/c1-27(2,3)19-10-6-17(7-11-19)25(33)31-26(35)29-21-14-15-22(23(16-21)34-5)30-24(32)18-8-12-20(28-4)13-9-18;/h6-16,28H,1-5H3,(H,30,32)(H2,29,31,33,35);1H.
What are the key properties of 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride?
4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride has a molecular weight of 527.09 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride is sourced from PubChem (CID 70683978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).