2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide

C15H22ClN3S — CID 114515849

IUPAC2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCN1CCC(CCNc2ccc(C(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3S/c1-19-8-5-11(6-9-19)4-7-18-12-2-3-13(15(17)20)14(16)10-12/h2-3,10-11,18H,4-9H2,1H3,(H2,17,20)
InChIKeyNXVWOXOAOPGFBQ-UHFFFAOYSA-N
MW311.88 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide

2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 114515849) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
PubChem CID114515849
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCN1CCC(CCNc2ccc(C(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3S/c1-19-8-5-11(6-9-19)4-7-18-12-2-3-13(15(17)20)14(16)10-12/h2-3,10-11,18H,4-9H2,1H3,(H2,17,20)
InChIKeyNXVWOXOAOPGFBQ-UHFFFAOYSA-N
XLogP3.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (CID 114515849) is 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is CN1CCC(CCNc2ccc(C(N)=S)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is NXVWOXOAOPGFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-19-8-5-11(6-9-19)4-7-18-12-2-3-13(15(17)20)14(16)10-12/h2-3,10-11,18H,4-9H2,1H3,(H2,17,20).
What are the key properties of 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 311.88 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114515849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).