5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide

C13H16N4O2S2 — CID 80690289

IUPAC5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(CS(=O)(=O)Nc1[nH]ncc1C(N)=S)c1ccccc1
InChIInChI=1S/C13H16N4O2S2/c1-9(10-5-3-2-4-6-10)8-21(18,19)17-13-11(12(14)20)7-15-16-13/h2-7,9H,8H2,1H3,(H2,14,20)(H2,15,16,17)
InChIKeyAFCQHPJTTMRTHR-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.59
Rot. Bonds6

About 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 80690289) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID80690289
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(CS(=O)(=O)Nc1[nH]ncc1C(N)=S)c1ccccc1
InChIInChI=1S/C13H16N4O2S2/c1-9(10-5-3-2-4-6-10)8-21(18,19)17-13-11(12(14)20)7-15-16-13/h2-7,9H,8H2,1H3,(H2,14,20)(H2,15,16,17)
InChIKeyAFCQHPJTTMRTHR-UHFFFAOYSA-N
XLogP1.59
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.59
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

5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79593868
5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79499684
2-methyl-5-[[(2R)-2-phenylpropyl]sulfonylamino]benzamide
CID 97070624
N-(6-chloro-3-pyridinyl)-2-phenylpropane-1-sulfonamide
CID 103798273
N-(4-aminophenyl)-2-phenylpropane-1-sulfonamide
CID 80685946
5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79500168
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
CID 79504345
5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79499481
5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
CID 79500167
5-amino-N-(2-hydroxy-1-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 55160188
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 80690289) is 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide is CC(CS(=O)(=O)Nc1[nH]ncc1C(N)=S)c1ccccc1.
What is the InChIKey of 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is AFCQHPJTTMRTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-9(10-5-3-2-4-6-10)8-21(18,19)17-13-11(12(14)20)7-15-16-13/h2-7,9H,8H2,1H3,(H2,14,20)(H2,15,16,17).
What are the key properties of 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylpropylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 80690289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).