(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C17H16ClN3S — CID 1497102

IUPAC(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyGJPMHQYGBHVAIX-INIZCTEOSA-N
MW329.86 g/mol
LogP4.04
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 1497102) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID1497102
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyGJPMHQYGBHVAIX-INIZCTEOSA-N
XLogP4.04
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.04
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 (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 1497102) is (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is GJPMHQYGBHVAIX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 329.86 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 1497102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).