N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide

C23H22Cl2N4OS2 — CID 3322703

IUPACN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C23H22Cl2N4OS2/c24-18-5-2-1-4-16(18)15-28-9-11-29(12-10-28)20-8-7-17(14-19(20)25)26-23(31)27-22(30)21-6-3-13-32-21/h1-8,13-14H,9-12,15H2,(H2,26,27,30,31)
InChIKeyROBARMBNFPBPIN-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.50
Rot. Bonds5

About N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 3322703) has the molecular formula C23H22Cl2N4OS2 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID3322703
Molecular FormulaC23H22Cl2N4OS2
Molecular Weight505.50 g/mol
Exact Mass504.06
IUPAC NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C23H22Cl2N4OS2/c24-18-5-2-1-4-16(18)15-28-9-11-29(12-10-28)20-8-7-17(14-19(20)25)26-23(31)27-22(30)21-6-3-13-32-21/h1-8,13-14H,9-12,15H2,(H2,26,27,30,31)
InChIKeyROBARMBNFPBPIN-UHFFFAOYSA-N
XLogP5.50
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.50
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

2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4648229
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5026991
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
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]-4-methylbenzamide
CID 3450641

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 3322703) is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cccs1.
What is the InChIKey of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is ROBARMBNFPBPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4OS2/c24-18-5-2-1-4-16(18)15-28-9-11-29(12-10-28)20-8-7-17(14-19(20)25)26-23(31)27-22(30)21-6-3-13-32-21/h1-8,13-14H,9-12,15H2,(H2,26,27,30,31).
What are the key properties of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 5.50, 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-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 3322703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).