3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

C17H25ClN2S — CID 102666313

IUPAC3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(C(N)=S)cc1Cl)C1CCCC1
InChIInChI=1S/C17H25ClN2S/c1-12(2)10-20(15-5-3-4-6-15)11-14-8-7-13(17(19)21)9-16(14)18/h7-9,12,15H,3-6,10-11H2,1-2H3,(H2,19,21)
InChIKeyXFSGRRSKMZXYMG-UHFFFAOYSA-N
MW324.92 g/mol
LogP4.37
Rot. Bonds6

About 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 102666313) has the molecular formula C17H25ClN2S and a molecular weight of 324.92 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID102666313
Molecular FormulaC17H25ClN2S
Molecular Weight324.92 g/mol
Exact Mass324.14
IUPAC Name3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(C(N)=S)cc1Cl)C1CCCC1
InChIInChI=1S/C17H25ClN2S/c1-12(2)10-20(15-5-3-4-6-15)11-14-8-7-13(17(19)21)9-16(14)18/h7-9,12,15H,3-6,10-11H2,1-2H3,(H2,19,21)
InChIKeyXFSGRRSKMZXYMG-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
2-chloro-6-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 112616382
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 102666512
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-5-methoxyphenol
CID 82983460

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 102666313) is 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is CC(C)CN(Cc1ccc(C(N)=S)cc1Cl)C1CCCC1.
What is the InChIKey of 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is XFSGRRSKMZXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2S/c1-12(2)10-20(15-5-3-4-6-15)11-14-8-7-13(17(19)21)9-16(14)18/h7-9,12,15H,3-6,10-11H2,1-2H3,(H2,19,21).
What are the key properties of 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 324.92 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).