2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide

C14H20ClN3S — CID 62496167

IUPAC2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCCN1CCCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C14H20ClN3S/c1-2-18-8-4-5-10(9-18)17-12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H2,16,19)
InChIKeyPBPJUWXMDQUTPS-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.87
Rot. Bonds4

About 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide

2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 62496167) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID62496167
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCCN1CCCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C14H20ClN3S/c1-2-18-8-4-5-10(9-18)17-12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H2,16,19)
InChIKeyPBPJUWXMDQUTPS-UHFFFAOYSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
CID 64750192
2-amino-6-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 55244136
N-(2,3-dichlorophenyl)-1-ethylazepan-4-amine
CID 65074283
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
CID 114123377
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898
2-[(1-ethylpiperidin-3-yl)amino]-6-fluorobenzonitrile
CID 78915990
4-chloro-N-(1-ethylpiperidin-3-yl)phthalazin-1-amine
CID 62142127
4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
CID 65343642
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide (CID 62496167) is 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide is CCN1CCCC(Nc2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is PBPJUWXMDQUTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-2-18-8-4-5-10(9-18)17-12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H2,16,19).
What are the key properties of 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide?
2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 297.86 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 62496167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).