3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide

C11H17BrN2O2S3 — CID 79987516

IUPAC3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCc1cc(S(=O)(=O)N(CCC(N)=S)C(C)C)sc1Br
InChIInChI=1S/C11H17BrN2O2S3/c1-7(2)14(5-4-9(13)17)19(15,16)10-6-8(3)11(12)18-10/h6-7H,4-5H2,1-3H3,(H2,13,17)
InChIKeyFKPNBSWMJDTFGO-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.89
Rot. Bonds6

About 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide

3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide (PubChem CID 79987516) has the molecular formula C11H17BrN2O2S3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
PubChem CID79987516
Molecular FormulaC11H17BrN2O2S3
Molecular Weight385.37 g/mol
Exact Mass383.96
IUPAC Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCc1cc(S(=O)(=O)N(CCC(N)=S)C(C)C)sc1Br
InChIInChI=1S/C11H17BrN2O2S3/c1-7(2)14(5-4-9(13)17)19(15,16)10-6-8(3)11(12)18-10/h6-7H,4-5H2,1-3H3,(H2,13,17)
InChIKeyFKPNBSWMJDTFGO-UHFFFAOYSA-N
XLogP2.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988073
5-bromo-N,4-dimethyl-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 79931524
5-bromo-N,N,4-trimethylthiophene-2-sulfonamide
CID 70519707
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methylbutanethioamide
CID 79989092
5-bromo-N-ethyl-N-(3-hydroxypropyl)-4-methylthiophene-2-sulfonamide
CID 115755413
5-bromo-N-(2-chloropropyl)-N,4-dimethylthiophene-2-sulfonamide
CID 79987976
5-bromo-4-methyl-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106607862
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanethioamide
CID 79987384
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
CID 79988846
3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 105400146
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988717

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide (CID 79987516) is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide is Cc1cc(S(=O)(=O)N(CCC(N)=S)C(C)C)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The InChIKey is FKPNBSWMJDTFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S3/c1-7(2)14(5-4-9(13)17)19(15,16)10-6-8(3)11(12)18-10/h6-7H,4-5H2,1-3H3,(H2,13,17).
What are the key properties of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide?
3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide has a molecular weight of 385.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 79987516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).