3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide

C15H21N3OS — CID 24689662

IUPAC3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
SMILESCCCN1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C15H21N3OS/c1-2-6-17-7-9-18(10-8-17)15(19)13-5-3-4-12(11-13)14(16)20/h3-5,11H,2,6-10H2,1H3,(H2,16,20)
InChIKeyKRSWWGFSTLATLY-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.49
Rot. Bonds4

About 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide

3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide (PubChem CID 24689662) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
PubChem CID24689662
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
SMILESCCCN1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C15H21N3OS/c1-2-6-17-7-9-18(10-8-17)15(19)13-5-3-4-12(11-13)14(16)20/h3-5,11H,2,6-10H2,1H3,(H2,16,20)
InChIKeyKRSWWGFSTLATLY-UHFFFAOYSA-N
XLogP1.49
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.49
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-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
(2-amino-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 60656782
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
[3-(4-ethylpiperazine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 109052272
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide (CID 24689662) is 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide is CCCN1CCN(C(=O)c2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide?
The InChIKey is KRSWWGFSTLATLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-6-17-7-9-18(10-8-17)15(19)13-5-3-4-12(11-13)14(16)20/h3-5,11H,2,6-10H2,1H3,(H2,16,20).
What are the key properties of 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide?
3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide has a molecular weight of 291.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 24689662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).