3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C16H17N3S — CID 139230668

IUPAC3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(C3=CC=CC3)C2)cc1
InChIInChI=1S/C16H17N3S/c1-11-6-8-12(9-7-11)14-10-15(13-4-2-3-5-13)19(18-14)16(17)20/h2-4,6-9,15H,5,10H2,1H3,(H2,17,20)
InChIKeyAEZYJXDDPYEQBV-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.90
Rot. Bonds2

About 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139230668) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID139230668
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(C3=CC=CC3)C2)cc1
InChIInChI=1S/C16H17N3S/c1-11-6-8-12(9-7-11)14-10-15(13-4-2-3-5-13)19(18-14)16(17)20/h2-4,6-9,15H,5,10H2,1H3,(H2,17,20)
InChIKeyAEZYJXDDPYEQBV-UHFFFAOYSA-N
XLogP2.90
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.90
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 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 139230668) is 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(C3=CC=CC3)C2)cc1.
What is the InChIKey of 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AEZYJXDDPYEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-11-6-8-12(9-7-11)14-10-15(13-4-2-3-5-13)19(18-14)16(17)20/h2-4,6-9,15H,5,10H2,1H3,(H2,17,20).
What are the key properties of 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139230668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).