N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide

C18H21N3S — CID 796319

IUPACN-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3S/c1-15-6-5-7-16(14-15)19-18(22)21-12-10-20(11-13-21)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,22)
InChIKeyHNDVHEHIAOOUOD-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.51
Rot. Bonds2

About N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide

N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 796319) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide
PubChem CID796319
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC NameN-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3S/c1-15-6-5-7-16(14-15)19-18(22)21-12-10-20(11-13-21)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,22)
InChIKeyHNDVHEHIAOOUOD-UHFFFAOYSA-N
XLogP3.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylphenyl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide (CID 796319) is N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is HNDVHEHIAOOUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-15-6-5-7-16(14-15)19-18(22)21-12-10-20(11-13-21)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,22).
What are the key properties of N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide?
N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 311.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 796319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).