4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide

C19H22N4OS — CID 9240899

IUPAC4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1NC(=S)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H22N4OS/c1-15-7-5-6-10-17(15)21-19(25)23-13-11-22(12-14-23)18(24)20-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,20,24)(H,21,25)
InChIKeySFHCWTCRPKUOID-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.54
Rot. Bonds2

About 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide

4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 9240899) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
PubChem CID9240899
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1NC(=S)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H22N4OS/c1-15-7-5-6-10-17(15)21-19(25)23-13-11-22(12-14-23)18(24)20-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,20,24)(H,21,25)
InChIKeySFHCWTCRPKUOID-UHFFFAOYSA-N
XLogP3.54
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62310905
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9214347
4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 100567914
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
N-(2-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111145

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide (CID 9240899) is 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide is Cc1ccccc1NC(=S)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is SFHCWTCRPKUOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-15-7-5-6-10-17(15)21-19(25)23-13-11-22(12-14-23)18(24)20-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 9240899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).