N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

C23H27ClN4O2S — CID 3633736

IUPACN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN4O2S/c1-3-6-21(29)26-23(31)25-17-9-10-20(19(24)15-17)27-11-13-28(14-12-27)22(30)18-8-5-4-7-16(18)2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H2,25,26,29,31)
InChIKeyMQTOEFSETAYLPT-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.22
Rot. Bonds5

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

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 3633736) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID3633736
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN4O2S/c1-3-6-21(29)26-23(31)25-17-9-10-20(19(24)15-17)27-11-13-28(14-12-27)22(30)18-8-5-4-7-16(18)2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H2,25,26,29,31)
InChIKeyMQTOEFSETAYLPT-UHFFFAOYSA-N
XLogP4.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.22
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-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098732
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3887494
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914368

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (CID 3633736) is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is MQTOEFSETAYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-3-6-21(29)26-23(31)25-17-9-10-20(19(24)15-17)27-11-13-28(14-12-27)22(30)18-8-5-4-7-16(18)2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H2,25,26,29,31).
What are the key properties of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 459.02 g/mol, XLogP of 4.22, 5 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-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3633736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).