3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide

C13H26N2O2S2 — CID 54998240

IUPAC3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-11(2)15(9-8-13(14)18)19(16,17)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H2,14,18)
InChIKeyINUUUIMQAPKYFK-UHFFFAOYSA-N
MW306.50 g/mol
LogP2.28
Rot. Bonds7

About 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide

3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide (PubChem CID 54998240) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide
PubChem CID54998240
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-11(2)15(9-8-13(14)18)19(16,17)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H2,14,18)
InChIKeyINUUUIMQAPKYFK-UHFFFAOYSA-N
XLogP2.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.28
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

1-cyclohexyl-N-(2-hydroxyethyl)-N-propan-2-ylmethanesulfonamide
CID 54947469
N-(3-chloropropyl)-1-cyclohexyl-N-propan-2-ylmethanesulfonamide
CID 55186312
3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
CID 54998000
2-[cyclohexylmethylsulfonyl(propan-2-yl)amino]-N'-hydroxyethanimidamide
CID 77037895
3-[cyclopropylsulfamoyl(propan-2-yl)amino]propanethioamide
CID 114808224
N-(2-chloroethyl)-1-cyclopropyl-N-propan-2-ylmethanesulfonamide
CID 64989097
N-(3-amino-3-sulfanylidenepropyl)-2-cycloheptyl-N-(2-methylpropyl)acetamide
CID 114457887
2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide
CID 112746946
3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
CID 55171154
3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
CID 64987930
3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide
CID 63857330
1-cyclohexyl-N-(piperidin-3-ylmethyl)-N-propan-2-ylmethanesulfonamide
CID 106630965

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide (CID 54998240) is 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide?
The InChIKey is INUUUIMQAPKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-11(2)15(9-8-13(14)18)19(16,17)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H2,14,18).
What are the key properties of 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide?
3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide has a molecular weight of 306.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 54998240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).