2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide

C28H22ClN3O3S — CID 17115563

IUPAC2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O3S/c1-35-25-17-21(15-16-24(25)31-27(34)22-9-5-6-10-23(22)29)30-28(36)32-26(33)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-17H,1H3,(H,31,34)(H2,30,32,33,36)
InChIKeyVPEFJORUMDZTKU-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.39
Rot. Bonds6

About 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide

2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 17115563) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID17115563
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC Name2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O3S/c1-35-25-17-21(15-16-24(25)31-27(34)22-9-5-6-10-23(22)29)30-28(36)32-26(33)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-17H,1H3,(H,31,34)(H2,30,32,33,36)
InChIKeyVPEFJORUMDZTKU-UHFFFAOYSA-N
XLogP6.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
2-chloro-N-[2-methoxy-4-[(4-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 1319753
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
N-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17111386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide (CID 17115563) is 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is VPEFJORUMDZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-35-25-17-21(15-16-24(25)31-27(34)22-9-5-6-10-23(22)29)30-28(36)32-26(33)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-17H,1H3,(H,31,34)(H2,30,32,33,36).
What are the key properties of 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide?
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 516.02 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17115563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).