N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3S — CID 14956435

IUPACN-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C17H17N3S/c1-18-17(21)20-16(14-10-6-3-7-11-14)12-15(19-20)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,18,21)
InChIKeyCVIDURKACODKPV-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.34
Rot. Bonds2

About N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 14956435) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID14956435
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC NameN-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C17H17N3S/c1-18-17(21)20-16(14-10-6-3-7-11-14)12-15(19-20)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,18,21)
InChIKeyCVIDURKACODKPV-UHFFFAOYSA-N
XLogP3.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.34
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

(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
methyl N-(3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl)carbamate
CID 3814903
methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
CID 681830
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197547
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948

Frequently Asked Questions

What is the IUPAC name of N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 14956435) is N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is CVIDURKACODKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-18-17(21)20-16(14-10-6-3-7-11-14)12-15(19-20)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,18,21).
What are the key properties of N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 295.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 14956435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).