N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide

C18H17ClN4S — CID 3586677

IUPACN-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN4S/c19-15-5-3-6-16(12-15)21-18(24)23-10-8-22(9-11-23)17-7-2-1-4-14(17)13-20/h1-7,12H,8-11H2,(H,21,24)
InChIKeyVDSNSORLUVBOKK-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.73
Rot. Bonds2

About N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide

N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide (PubChem CID 3586677) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
PubChem CID3586677
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC NameN-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN4S/c19-15-5-3-6-16(12-15)21-18(24)23-10-8-22(9-11-23)17-7-2-1-4-14(17)13-20/h1-7,12H,8-11H2,(H,21,24)
InChIKeyVDSNSORLUVBOKK-UHFFFAOYSA-N
XLogP3.73
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.73
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

N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646
4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 5187936
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3585680
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide (CID 3586677) is N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide is N#Cc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The InChIKey is VDSNSORLUVBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c19-15-5-3-6-16(12-15)21-18(24)23-10-8-22(9-11-23)17-7-2-1-4-14(17)13-20/h1-7,12H,8-11H2,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide has a molecular weight of 356.88 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3586677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).