(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C15H13N3O2S2 — CID 94036582

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O2S2/c16-15(21)18-11(7-10(17-18)14-2-1-5-22-14)9-3-4-12-13(6-9)20-8-19-12/h1-6,11H,7-8H2,(H2,16,21)/t11-/m1/s1
InChIKeyMHCIYGXQHRUCCN-LLVKDONJSA-N
MW331.42 g/mol
LogP2.87
Rot. Bonds2

About (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 94036582) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID94036582
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O2S2/c16-15(21)18-11(7-10(17-18)14-2-1-5-22-14)9-3-4-12-13(6-9)20-8-19-12/h1-6,11H,7-8H2,(H2,16,21)/t11-/m1/s1
InChIKeyMHCIYGXQHRUCCN-LLVKDONJSA-N
XLogP2.87
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42795720
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93131388
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93131676
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93131386
1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 42817593
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
CID 98444738
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41294078
3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 155540679
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 94036582) is (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MHCIYGXQHRUCCN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c16-15(21)18-11(7-10(17-18)14-2-1-5-22-14)9-3-4-12-13(6-9)20-8-19-12/h1-6,11H,7-8H2,(H2,16,21)/t11-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 331.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 94036582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).