(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide

C16H20N4S — CID 40576503

IUPAC(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide
SMILESCc1nn(C)c(C)c1NC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C16H20N4S/c1-10-9-13-7-5-6-8-14(13)20(10)16(21)17-15-11(2)18-19(4)12(15)3/h5-8,10H,9H2,1-4H3,(H,17,21)/t10-/m1/s1
InChIKeyNTAQAHDWOOFJCQ-SNVBAGLBSA-N
MW300.43 g/mol
LogP3.18
Rot. Bonds1

About (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide

(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 40576503) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide
PubChem CID40576503
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide
SMILESCc1nn(C)c(C)c1NC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C16H20N4S/c1-10-9-13-7-5-6-8-14(13)20(10)16(21)17-15-11(2)18-19(4)12(15)3/h5-8,10H,9H2,1-4H3,(H,17,21)/t10-/m1/s1
InChIKeyNTAQAHDWOOFJCQ-SNVBAGLBSA-N
XLogP3.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 3251004
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
(2R)-N-(2,3-diphenylquinoxalin-6-yl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 126338049
methyl 5-methyl-2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]thiophene-3-carboxylate
CID 4509726
(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
CID 126326019
(2R)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
CID 8619555
(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
CID 8619558

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide (CID 40576503) is (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide is Cc1nn(C)c(C)c1NC(=S)N1c2ccccc2C[C@H]1C.
What is the InChIKey of (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is NTAQAHDWOOFJCQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4S/c1-10-9-13-7-5-6-8-14(13)20(10)16(21)17-15-11(2)18-19(4)12(15)3/h5-8,10H,9H2,1-4H3,(H,17,21)/t10-/m1/s1.
What are the key properties of (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide?
(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 40576503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).