2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide

C14H20ClN3S — CID 63620167

IUPAC2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC1CN(c2cccc(Cl)c2C(N)=S)CCN1C
InChIInChI=1S/C14H20ClN3S/c1-3-10-9-18(8-7-17(10)2)12-6-4-5-11(15)13(12)14(16)19/h4-6,10H,3,7-9H2,1-2H3,(H2,16,19)
InChIKeyOUHJOKMERQKXPN-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.50
Rot. Bonds3

About 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide

2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 63620167) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
PubChem CID63620167
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC1CN(c2cccc(Cl)c2C(N)=S)CCN1C
InChIInChI=1S/C14H20ClN3S/c1-3-10-9-18(8-7-17(10)2)12-6-4-5-11(15)13(12)14(16)19/h4-6,10H,3,7-9H2,1-2H3,(H2,16,19)
InChIKeyOUHJOKMERQKXPN-UHFFFAOYSA-N
XLogP2.50
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide (CID 63620167) is 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide is CCC1CN(c2cccc(Cl)c2C(N)=S)CCN1C.
What is the InChIKey of 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is OUHJOKMERQKXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-3-10-9-18(8-7-17(10)2)12-6-4-5-11(15)13(12)14(16)19/h4-6,10H,3,7-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 297.86 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63620167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).