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

C14H20ClN3S — CID 63620501

IUPAC3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC1CN(c2ccc(C(N)=S)cc2Cl)CCN1C
InChIInChI=1S/C14H20ClN3S/c1-3-11-9-18(7-6-17(11)2)13-5-4-10(14(16)19)8-12(13)15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyUARLNSGXSRJEET-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.50
Rot. Bonds3

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

3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 63620501) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
PubChem CID63620501
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC1CN(c2ccc(C(N)=S)cc2Cl)CCN1C
InChIInChI=1S/C14H20ClN3S/c1-3-11-9-18(7-6-17(11)2)13-5-4-10(14(16)19)8-12(13)15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyUARLNSGXSRJEET-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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Related Compounds

3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496
[2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 63605516
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625535
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
3-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 82798888
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide (CID 63620501) is 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide is CCC1CN(c2ccc(C(N)=S)cc2Cl)CCN1C.
What is the InChIKey of 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is UARLNSGXSRJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-3-11-9-18(7-6-17(11)2)13-5-4-10(14(16)19)8-12(13)15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,16,19).
What are the key properties of 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide?
3-chloro-4-(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 3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63620501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).