N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide

C22H19N3O2S — CID 4659412

IUPACN-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)21(27)24-25-22(28)23-20(26)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,27)(H2,23,25,26,28)
InChIKeyUZBKKKOFYRWAQK-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.61
Rot. Bonds3

About N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide

N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide (PubChem CID 4659412) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
PubChem CID4659412
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)21(27)24-25-22(28)23-20(26)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,27)(H2,23,25,26,28)
InChIKeyUZBKKKOFYRWAQK-UHFFFAOYSA-N
XLogP3.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-3-[(2-methylbenzoyl)amino]thiourea
CID 2731335
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
1-ethyl-3-[(2-methylbenzoyl)amino]thiourea
CID 4299886
N'-(4-chlorobenzoyl)-2-methylbenzohydrazide
CID 795258
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518

Frequently Asked Questions

What is the IUPAC name of N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide (CID 4659412) is N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide is Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The InChIKey is UZBKKKOFYRWAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)21(27)24-25-22(28)23-20(26)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,27)(H2,23,25,26,28).
What are the key properties of N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide has a molecular weight of 389.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4659412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).