3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide

C12H14N4O2S2 — CID 60916237

IUPAC3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H14N4O2S2/c13-12(19)6-7-16(10-4-2-1-3-5-10)20(17,18)11-8-14-15-9-11/h1-5,8-9H,6-7H2,(H2,13,19)(H,14,15)
InChIKeySXIFFJMLGBGVGK-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.28
Rot. Bonds6

About 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide

3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide (PubChem CID 60916237) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide
PubChem CID60916237
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H14N4O2S2/c13-12(19)6-7-16(10-4-2-1-3-5-10)20(17,18)11-8-14-15-9-11/h1-5,8-9H,6-7H2,(H2,13,19)(H,14,15)
InChIKeySXIFFJMLGBGVGK-UHFFFAOYSA-N
XLogP1.28
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid
CID 63118504
3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide
CID 29036187
3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
CID 64987930
methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
CID 114463509
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
CID 61458508
3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
CID 60830003
3-(N-(3,5-difluorophenyl)sulfonylanilino)propanamide
CID 38893186
3-(N-(4-tert-butylphenyl)sulfonylanilino)propanamide
CID 38893159
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
ethyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 61008222
N-(4-cyclobutyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532553
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide?
The IUPAC name of 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide (CID 60916237) is 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide is NC(=S)CCN(c1ccccc1)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide?
The InChIKey is SXIFFJMLGBGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c13-12(19)6-7-16(10-4-2-1-3-5-10)20(17,18)11-8-14-15-9-11/h1-5,8-9H,6-7H2,(H2,13,19)(H,14,15).
What are the key properties of 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide?
3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide has a molecular weight of 310.40 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide is sourced from PubChem (CID 60916237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).