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

C19H20N4S2 — CID 3309121

IUPACN-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
SMILESCSc1ccccc1N1CCN(C(=S)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H20N4S2/c1-25-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(24)21-16-6-4-5-15(13-16)14-20/h2-8,13H,9-12H2,1H3,(H,21,24)
InChIKeyRTPSDULPGBEARQ-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.80
Rot. Bonds3

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

N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide (PubChem CID 3309121) has the molecular formula C19H20N4S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
PubChem CID3309121
Molecular FormulaC19H20N4S2
Molecular Weight368.53 g/mol
Exact Mass368.11
IUPAC NameN-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
SMILESCSc1ccccc1N1CCN(C(=S)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H20N4S2/c1-25-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(24)21-16-6-4-5-15(13-16)14-20/h2-8,13H,9-12H2,1H3,(H,21,24)
InChIKeyRTPSDULPGBEARQ-UHFFFAOYSA-N
XLogP3.80
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide (CID 3309121) is N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide is CSc1ccccc1N1CCN(C(=S)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide?
The InChIKey is RTPSDULPGBEARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S2/c1-25-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(24)21-16-6-4-5-15(13-16)14-20/h2-8,13H,9-12H2,1H3,(H,21,24).
What are the key properties of N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide?
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide has a molecular weight of 368.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3309121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).