4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide

C12H16ClN3S — CID 5150582

IUPAC4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(N)=S)CC2)cc1Cl
InChIInChI=1S/C12H16ClN3S/c1-9-2-3-10(8-11(9)13)15-4-6-16(7-5-15)12(14)17/h2-3,8H,4-7H2,1H3,(H2,14,17)
InChIKeyKGXVQCYCNNCXKU-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.01
Rot. Bonds1

About 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide

4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 5150582) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
PubChem CID5150582
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(N)=S)CC2)cc1Cl
InChIInChI=1S/C12H16ClN3S/c1-9-2-3-10(8-11(9)13)15-4-6-16(7-5-15)12(14)17/h2-3,8H,4-7H2,1H3,(H2,14,17)
InChIKeyKGXVQCYCNNCXKU-UHFFFAOYSA-N
XLogP2.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.01
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 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide (CID 5150582) is 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(N2CCN(C(N)=S)CC2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is KGXVQCYCNNCXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-9-2-3-10(8-11(9)13)15-4-6-16(7-5-15)12(14)17/h2-3,8H,4-7H2,1H3,(H2,14,17).
What are the key properties of 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 269.80 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 5150582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).