4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide

C14H20ClN3S — CID 63092143

IUPAC4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCN1CCCCC1
InChIInChI=1S/C14H20ClN3S/c15-11-4-5-12(14(16)19)13(10-11)17-6-9-18-7-2-1-3-8-18/h4-5,10,17H,1-3,6-9H2,(H2,16,19)
InChIKeyWOBGLUKXWITMFG-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide

4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide (PubChem CID 63092143) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
PubChem CID63092143
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCN1CCCCC1
InChIInChI=1S/C14H20ClN3S/c15-11-4-5-12(14(16)19)13(10-11)17-6-9-18-7-2-1-3-8-18/h4-5,10,17H,1-3,6-9H2,(H2,16,19)
InChIKeyWOBGLUKXWITMFG-UHFFFAOYSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
N-(2-carbamothioyl-5-chlorophenyl)piperidine-1-carboxamide
CID 79156263
4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107912088
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
CID 63093332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide (CID 63092143) is 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCCN1CCCCC1.
What is the InChIKey of 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide?
The InChIKey is WOBGLUKXWITMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c15-11-4-5-12(14(16)19)13(10-11)17-6-9-18-7-2-1-3-8-18/h4-5,10,17H,1-3,6-9H2,(H2,16,19).
What are the key properties of 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide?
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide has a molecular weight of 297.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 63092143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).