(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C18H19N3S — CID 943241

IUPAC(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCc1ccccc1NC(=S)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-14-8-6-7-11-16(14)20-18(22)21-17(12-13-19-21)15-9-4-3-5-10-15/h3-11,13,17H,2,12H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyTVFBYQKJTSMSMY-KRWDZBQOSA-N
MW309.44 g/mol
LogP4.38
Rot. Bonds3

About (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 943241) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID943241
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCc1ccccc1NC(=S)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-14-8-6-7-11-16(14)20-18(22)21-17(12-13-19-21)15-9-4-3-5-10-15/h3-11,13,17H,2,12H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyTVFBYQKJTSMSMY-KRWDZBQOSA-N
XLogP4.38
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
(3R)-N-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 929511
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447493
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
N-(2-ethylphenyl)-2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]acetamide
CID 94178915
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 11901106

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 943241) is (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is CCc1ccccc1NC(=S)N1N=CC[C@H]1c1ccccc1.
What is the InChIKey of (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is TVFBYQKJTSMSMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-14-8-6-7-11-16(14)20-18(22)21-17(12-13-19-21)15-9-4-3-5-10-15/h3-11,13,17H,2,12H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 309.44 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 943241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).