N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide

C14H21N3S — CID 799414

IUPACN-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C14H21N3S/c1-11-4-5-13(12(2)10-11)15-14(18)17-8-6-16(3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H,15,18)
InChIKeyLGUKWTNLJSRKCG-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.25
Rot. Bonds1

About N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide

N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 799414) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID799414
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C14H21N3S/c1-11-4-5-13(12(2)10-11)15-14(18)17-8-6-16(3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H,15,18)
InChIKeyLGUKWTNLJSRKCG-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.25
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-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide (CID 799414) is N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is LGUKWTNLJSRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-4-5-13(12(2)10-11)15-14(18)17-8-6-16(3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H,15,18).
What are the key properties of N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 799414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).