5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C18H19N3S2 — CID 11013275

IUPAC5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1cccs1
InChIInChI=1S/C18H19N3S2/c1-3-10-19-18(22)21-16(17-5-4-11-23-17)12-15(20-21)14-8-6-13(2)7-9-14/h3-9,11,16H,1,10,12H2,2H3,(H,19,22)
InChIKeyWSHUSLGOTFBTFZ-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.27
Rot. Bonds4

About 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11013275) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11013275
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1cccs1
InChIInChI=1S/C18H19N3S2/c1-3-10-19-18(22)21-16(17-5-4-11-23-17)12-15(20-21)14-8-6-13(2)7-9-14/h3-9,11,16H,1,10,12H2,2H3,(H,19,22)
InChIKeyWSHUSLGOTFBTFZ-UHFFFAOYSA-N
XLogP4.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 11013275) is 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is C=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1cccs1.
What is the InChIKey of 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is WSHUSLGOTFBTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-3-10-19-18(22)21-16(17-5-4-11-23-17)12-15(20-21)14-8-6-13(2)7-9-14/h3-9,11,16H,1,10,12H2,2H3,(H,19,22).
What are the key properties of 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 341.51 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-prop-2-enyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11013275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).