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

C19H23N3S — CID 779376

IUPACN-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C19H23N3S/c1-15-7-9-17(10-8-15)21-11-13-22(14-12-21)19(23)20-18-6-4-3-5-16(18)2/h3-10H,11-14H2,1-2H3,(H,20,23)
InChIKeyKHYIBZGVCVTATG-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.82
Rot. Bonds2

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

N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 779376) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID779376
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC NameN-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C19H23N3S/c1-15-7-9-17(10-8-15)21-11-13-22(14-12-21)19(23)20-18-6-4-3-5-16(18)2/h3-10H,11-14H2,1-2H3,(H,20,23)
InChIKeyKHYIBZGVCVTATG-UHFFFAOYSA-N
XLogP3.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 779376) is N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is KHYIBZGVCVTATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-15-7-9-17(10-8-15)21-11-13-22(14-12-21)19(23)20-18-6-4-3-5-16(18)2/h3-10H,11-14H2,1-2H3,(H,20,23).
What are the key properties of N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide?
N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 779376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).