4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide

C16H24ClN3S2 — CID 8660266

IUPAC4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C16H24ClN3S2/c1-13-4-5-14(17)12-15(13)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyLMQQHAGFLZVKQZ-UHFFFAOYSA-N
MW357.98 g/mol
LogP3.40
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide (PubChem CID 8660266) has the molecular formula C16H24ClN3S2 and a molecular weight of 357.98 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
PubChem CID8660266
Molecular FormulaC16H24ClN3S2
Molecular Weight357.98 g/mol
Exact Mass357.11
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C16H24ClN3S2/c1-13-4-5-14(17)12-15(13)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyLMQQHAGFLZVKQZ-UHFFFAOYSA-N
XLogP3.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide (CID 8660266) is 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide is CSCCCNC(=S)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The InChIKey is LMQQHAGFLZVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S2/c1-13-4-5-14(17)12-15(13)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide has a molecular weight of 357.98 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8660266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).