N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide

C19H19ClN4S — CID 3589164

IUPACN-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccccc3C#N)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClN4S/c1-14-6-7-17(16(20)12-14)22-19(25)24-10-8-23(9-11-24)18-5-3-2-4-15(18)13-21/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyNRLIVUBLVCBWRR-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.04
Rot. Bonds2

About N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide

N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide (PubChem CID 3589164) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
PubChem CID3589164
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC NameN-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccccc3C#N)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClN4S/c1-14-6-7-17(16(20)12-14)22-19(25)24-10-8-23(9-11-24)18-5-3-2-4-15(18)13-21/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyNRLIVUBLVCBWRR-UHFFFAOYSA-N
XLogP4.04
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.04
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

4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 5187936
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(2-cyanophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111543
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
4-(2-cyanophenyl)-N-(2,4-dibromophenyl)piperazine-1-carboxamide
CID 3815113
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide (CID 3589164) is N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3ccccc3C#N)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
The InChIKey is NRLIVUBLVCBWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-14-6-7-17(16(20)12-14)22-19(25)24-10-8-23(9-11-24)18-5-3-2-4-15(18)13-21/h2-7,12H,8-11H2,1H3,(H,22,25).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide?
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide has a molecular weight of 370.91 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3589164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).