N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide

C20H17N3OS — CID 91673982

IUPACN-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
SMILESNc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17N3OS/c21-17-10-12-18(13-11-17)22-20(25)23-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2,(H2,22,23,24,25)
InChIKeyYKQIHVZMXWYPMX-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.06
Rot. Bonds3

About N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide

N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 91673982) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
PubChem CID91673982
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
SMILESNc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17N3OS/c21-17-10-12-18(13-11-17)22-20(25)23-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2,(H2,22,23,24,25)
InChIKeyYKQIHVZMXWYPMX-UHFFFAOYSA-N
XLogP4.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide (CID 91673982) is N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide is Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is YKQIHVZMXWYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c21-17-10-12-18(13-11-17)22-20(25)23-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2,(H2,22,23,24,25).
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide?
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 91673982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).