5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide

C13H14N4O2S2 — CID 79497738

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14N4O2S2/c14-12(20)11-7-15-16-13(11)17-21(18,19)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H2,14,20)(H2,15,16,17)
InChIKeyMTGOOJABTZXSKL-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.33
Rot. Bonds4

About 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79497738) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79497738
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14N4O2S2/c14-12(20)11-7-15-16-13(11)17-21(18,19)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H2,14,20)(H2,15,16,17)
InChIKeyMTGOOJABTZXSKL-UHFFFAOYSA-N
XLogP1.33
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 39854348
5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79500168
[4-(2,3-dihydro-1H-inden-5-ylsulfonylamino)phenyl]urea
CID 33488490
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-1H-pyrazole-5-carboxamide
CID 167774919
N-pyrimidin-5-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 167882461
N-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 75384389
N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110281087
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 61022852
N-[4-(1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 84512971
N-[5-(3,5-dimethylphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 166374396
N-(4-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 115631156
N-(4,5-dimethyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 115750894

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79497738) is 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide is NC(=S)c1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is MTGOOJABTZXSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c14-12(20)11-7-15-16-13(11)17-21(18,19)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H2,14,20)(H2,15,16,17).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 322.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79497738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).