2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide

C29H24ClN3O3S — CID 17317115

IUPAC2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C29H24ClN3O3S/c1-36-25-18-21(16-17-24(25)32-27(34)22-14-8-9-15-23(22)30)31-29(37)33-28(35)26(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18,26H,1H3,(H,32,34)(H2,31,33,35,37)
InChIKeyMXGUVWFAJUATPA-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.25
Rot. Bonds7

About 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide

2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide (PubChem CID 17317115) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
PubChem CID17317115
Molecular FormulaC29H24ClN3O3S
Molecular Weight530.05 g/mol
Exact Mass529.12
IUPAC Name2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C29H24ClN3O3S/c1-36-25-18-21(16-17-24(25)32-27(34)22-14-8-9-15-23(22)30)31-29(37)33-28(35)26(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18,26H,1H3,(H,32,34)(H2,31,33,35,37)
InChIKeyMXGUVWFAJUATPA-UHFFFAOYSA-N
XLogP6.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.25
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-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
3-chloro-N-[4-[(2,2-diphenylacetyl)amino]-2-methoxyphenyl]benzamide
CID 156773698
2-chloro-N-[2-methoxy-4-[(4-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 1319753
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide (CID 17317115) is 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide is COc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The InChIKey is MXGUVWFAJUATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-36-25-18-21(16-17-24(25)32-27(34)22-14-8-9-15-23(22)30)31-29(37)33-28(35)26(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18,26H,1H3,(H,32,34)(H2,31,33,35,37).
What are the key properties of 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide has a molecular weight of 530.05 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 17317115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).