3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide

C13H18N2O2S2 — CID 64987930

IUPAC3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)S(=O)(=O)CC1CC1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)8-9-15(12-4-2-1-3-5-12)19(16,17)10-11-6-7-11/h1-5,11H,6-10H2,(H2,14,18)
InChIKeyRWUQVYHRKZQFPK-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.91
Rot. Bonds7

About 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide

3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide (PubChem CID 64987930) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
PubChem CID64987930
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)S(=O)(=O)CC1CC1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)8-9-15(12-4-2-1-3-5-12)19(16,17)10-11-6-7-11/h1-5,11H,6-10H2,(H2,14,18)
InChIKeyRWUQVYHRKZQFPK-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide?
The IUPAC name of 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide (CID 64987930) is 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide is NC(=S)CCN(c1ccccc1)S(=O)(=O)CC1CC1.
What is the InChIKey of 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide?
The InChIKey is RWUQVYHRKZQFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c14-13(18)8-9-15(12-4-2-1-3-5-12)19(16,17)10-11-6-7-11/h1-5,11H,6-10H2,(H2,14,18).
What are the key properties of 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide?
3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide has a molecular weight of 298.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide is sourced from PubChem (CID 64987930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).