N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide

C25H24ClN3O3S — CID 53372563

IUPACN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(O)c2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-25(2,3)16-10-8-15(9-11-16)22(31)29-24(33)27-17-12-13-20(21(30)14-17)28-23(32)18-6-4-5-7-19(18)26/h4-14,30H,1-3H3,(H,28,32)(H2,27,29,31,33)
InChIKeyJPEMDXUETQNBGS-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.72
Rot. Bonds4

About N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide

N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide (PubChem CID 53372563) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
PubChem CID53372563
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(O)c2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-25(2,3)16-10-8-15(9-11-16)22(31)29-24(33)27-17-12-13-20(21(30)14-17)28-23(32)18-6-4-5-7-19(18)26/h4-14,30H,1-3H3,(H,28,32)(H2,27,29,31,33)
InChIKeyJPEMDXUETQNBGS-UHFFFAOYSA-N
XLogP5.72
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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
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
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
2-chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 2905590
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4470275
N-[4-[(4-tert-butylbenzoyl)carbamothioyl-ethylamino]-2-methoxyphenyl]-2-chlorobenzamide
CID 53372948
N-[4-[(4-tert-butylphenyl)methylcarbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
CID 70688219
N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 53372691
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
CID 1318928
N-[4-[(3-chloro-5-hydroxy-phenyl)carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 15955717
N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10295358

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide (CID 53372563) is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(O)c2)cc1.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide?
The InChIKey is JPEMDXUETQNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-25(2,3)16-10-8-15(9-11-16)22(31)29-24(33)27-17-12-13-20(21(30)14-17)28-23(32)18-6-4-5-7-19(18)26/h4-14,30H,1-3H3,(H,28,32)(H2,27,29,31,33).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide?
N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 53372563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).