N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide

C29H25ClN4O2S2 — CID 17317892

IUPACN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25ClN4O2S2/c30-24-19-23(12-13-25(24)33-14-16-34(17-15-33)28(36)26-7-4-18-38-26)31-29(37)32-27(35)22-10-8-21(9-11-22)20-5-2-1-3-6-20/h1-13,18-19H,14-17H2,(H2,31,32,35,37)
InChIKeyRBSCQMYJMIHHIZ-UHFFFAOYSA-N
MW561.13 g/mol
LogP6.16
Rot. Bonds5

About N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide (PubChem CID 17317892) has the molecular formula C29H25ClN4O2S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
PubChem CID17317892
Molecular FormulaC29H25ClN4O2S2
Molecular Weight561.13 g/mol
Exact Mass560.11
IUPAC NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25ClN4O2S2/c30-24-19-23(12-13-25(24)33-14-16-34(17-15-33)28(36)26-7-4-18-38-26)31-29(37)32-27(35)22-10-8-21(9-11-22)20-5-2-1-3-6-20/h1-13,18-19H,14-17H2,(H2,31,32,35,37)
InChIKeyRBSCQMYJMIHHIZ-UHFFFAOYSA-N
XLogP6.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317898
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 17319362
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3322703

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide (CID 17317892) is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide?
The InChIKey is RBSCQMYJMIHHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S2/c30-24-19-23(12-13-25(24)33-14-16-34(17-15-33)28(36)26-7-4-18-38-26)31-29(37)32-27(35)22-10-8-21(9-11-22)20-5-2-1-3-6-20/h1-13,18-19H,14-17H2,(H2,31,32,35,37).
What are the key properties of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide?
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 561.13 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 17317892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).