1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea

C21H19N3OS — CID 22306374

IUPAC1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
SMILESCc1cccc(N(NC(=O)c2ccc(-c3ccccc3)cc2)C(N)=S)c1
InChIInChI=1S/C21H19N3OS/c1-15-6-5-9-19(14-15)24(21(22)26)23-20(25)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,26)(H,23,25)
InChIKeyRMIMAJBJPPHNCV-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.06
Rot. Bonds3

About 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea

1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea (PubChem CID 22306374) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
PubChem CID22306374
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
SMILESCc1cccc(N(NC(=O)c2ccc(-c3ccccc3)cc2)C(N)=S)c1
InChIInChI=1S/C21H19N3OS/c1-15-6-5-9-19(14-15)24(21(22)26)23-20(25)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,26)(H,23,25)
InChIKeyRMIMAJBJPPHNCV-UHFFFAOYSA-N
XLogP4.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306389
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148811
1-[(5-ethylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22299507
1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22306071
3-methyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 828309
1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 20849809
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
1-benzamido-1-(4-nitrophenyl)thiourea
CID 174603040
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932
1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea
CID 87231800
N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 11656813
N-tert-butyl-4-(3-methylphenyl)benzamide
CID 59900664

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea (CID 22306374) is 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea is Cc1cccc(N(NC(=O)c2ccc(-c3ccccc3)cc2)C(N)=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea?
The InChIKey is RMIMAJBJPPHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-6-5-9-19(14-15)24(21(22)26)23-20(25)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,26)(H,23,25).
What are the key properties of 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea?
1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea has a molecular weight of 361.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea is sourced from PubChem (CID 22306374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).