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

C23H27ClN4O2S — CID 4222136

IUPACN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H27ClN4O2S/c1-15(2)22(30)28-11-9-27(10-12-28)20-8-7-18(14-19(20)24)25-23(31)26-21(29)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,29,31)
InChIKeyKROYOVFPPUVQNV-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.08
Rot. Bonds4

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

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide (PubChem CID 4222136) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
PubChem CID4222136
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H27ClN4O2S/c1-15(2)22(30)28-11-9-27(10-12-28)20-8-7-18(14-19(20)24)25-23(31)26-21(29)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,29,31)
InChIKeyKROYOVFPPUVQNV-UHFFFAOYSA-N
XLogP4.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 17066106
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide (CID 4222136) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The InChIKey is KROYOVFPPUVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-15(2)22(30)28-11-9-27(10-12-28)20-8-7-18(14-19(20)24)25-23(31)26-21(29)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,29,31).
What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide has a molecular weight of 459.02 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 4222136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).