4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide

C16H24ClN3S — CID 102666225

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
SMILESCCC(C)N1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyAYMWZEFFAISYHD-UHFFFAOYSA-N
MW325.91 g/mol
LogP2.89
Rot. Bonds5

About 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide (PubChem CID 102666225) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
PubChem CID102666225
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
SMILESCCC(C)N1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyAYMWZEFFAISYHD-UHFFFAOYSA-N
XLogP2.89
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
CID 62774579
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483527
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide (CID 102666225) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide is CCC(C)N1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide?
The InChIKey is AYMWZEFFAISYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide has a molecular weight of 325.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 102666225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).