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

C24H23ClN4O2S2 — CID 3450641

IUPACN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O2S2/c1-16-4-6-17(7-5-16)22(30)27-24(32)26-18-8-9-20(19(25)15-18)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,32)
InChIKeyZCFYOMKLBSMBHA-UHFFFAOYSA-N
MW499.06 g/mol
LogP4.80
Rot. Bonds4

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

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 3450641) has the molecular formula C24H23ClN4O2S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID3450641
Molecular FormulaC24H23ClN4O2S2
Molecular Weight499.06 g/mol
Exact Mass498.10
IUPAC NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O2S2/c1-16-4-6-17(7-5-16)22(30)27-24(32)26-18-8-9-20(19(25)15-18)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,32)
InChIKeyZCFYOMKLBSMBHA-UHFFFAOYSA-N
XLogP4.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 54.80
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-phenylbenzamide
CID 17317892
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
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
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317898
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]carbamothioyl]-2-phenoxyacetamide
CID 17116227
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (CID 3450641) is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is ZCFYOMKLBSMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S2/c1-16-4-6-17(7-5-16)22(30)27-24(32)26-18-8-9-20(19(25)15-18)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,32).
What are the key properties of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 499.06 g/mol, XLogP of 4.80, 4 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-methylbenzamide is sourced from PubChem (CID 3450641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).