methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate

C18H17N3O2S — CID 681830

IUPACmethyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
SMILESCOC(=O)NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-23-18(22)19-17(24)21-16(14-10-6-3-7-11-14)12-15(20-21)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,22,24)/t16-/m0/s1
InChIKeyMFGQASVWBCYAMS-INIZCTEOSA-N
MW339.42 g/mol
LogP3.48
Rot. Bonds2

About methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate

methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate (PubChem CID 681830) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
PubChem CID681830
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Namemethyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
SMILESCOC(=O)NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-23-18(22)19-17(24)21-16(14-10-6-3-7-11-14)12-15(20-21)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,22,24)/t16-/m0/s1
InChIKeyMFGQASVWBCYAMS-INIZCTEOSA-N
XLogP3.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl)carbamate
CID 3814903
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(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
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-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate?
The IUPAC name of methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate (CID 681830) is methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate.
What is the SMILES notation for methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate?
The canonical SMILES for methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate is COC(=O)NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate?
The InChIKey is MFGQASVWBCYAMS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-18(22)19-17(24)21-16(14-10-6-3-7-11-14)12-15(20-21)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,22,24)/t16-/m0/s1.
What are the key properties of methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate?
methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate has a molecular weight of 339.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate is sourced from PubChem (CID 681830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).