N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide

C20H29ClN4O2S — CID 22778247

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2Cl)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-4-5-19(27)25-10-8-24(9-11-25)17-7-6-15(13-16(17)21)22-20(28)23-18(26)12-14(2)3/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,22,23,26,28)
InChIKeyHKLVRCAUCWKXBW-UHFFFAOYSA-N
MW425.00 g/mol
LogP3.65
Rot. Bonds6

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 22778247) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
PubChem CID22778247
Molecular FormulaC20H29ClN4O2S
Molecular Weight425.00 g/mol
Exact Mass424.17
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2Cl)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-4-5-19(27)25-10-8-24(9-11-25)17-7-6-15(13-16(17)21)22-20(28)23-18(26)12-14(2)3/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,22,23,26,28)
InChIKeyHKLVRCAUCWKXBW-UHFFFAOYSA-N
XLogP3.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 53.65
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-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 3794822
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide (CID 22778247) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is HKLVRCAUCWKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2S/c1-4-5-19(27)25-10-8-24(9-11-25)17-7-6-15(13-16(17)21)22-20(28)23-18(26)12-14(2)3/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,22,23,26,28).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 425.00 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 22778247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).