4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide

C22H28N4OS — CID 9240911

IUPAC4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
SMILESCCCCc1ccc(NC(=S)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-2-3-7-18-10-12-20(13-11-18)24-22(28)26-16-14-25(15-17-26)21(27)23-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,23,27)(H,24,28)
InChIKeyHYWUGECGSOATOK-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.58
Rot. Bonds5

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

4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 9240911) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
PubChem CID9240911
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
SMILESCCCCc1ccc(NC(=S)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-2-3-7-18-10-12-20(13-11-18)24-22(28)26-16-14-25(15-17-26)21(27)23-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,23,27)(H,24,28)
InChIKeyHYWUGECGSOATOK-UHFFFAOYSA-N
XLogP4.58
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.58
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

N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
4-N-(4-pentylphenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26776914
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
N-(4-butylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149102
2-[1-[(4-butylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617432
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
N-(4-butylphenyl)-4-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159393229
N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide
CID 24948113
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide (CID 9240911) is 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide is CCCCc1ccc(NC(=S)N2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is HYWUGECGSOATOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-2-3-7-18-10-12-20(13-11-18)24-22(28)26-16-14-25(15-17-26)21(27)23-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide?
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 9240911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).