2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid

C10H13NO2S3 — CID 3840043

IUPAC2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid
SMILESCC(SC(=S)N(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S3/c1-7(9(12)13)16-10(14)11(2)6-8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyCREXPIAIZFTJSP-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.67
Rot. Bonds4

About 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid

2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid (PubChem CID 3840043) has the molecular formula C10H13NO2S3 and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid
PubChem CID3840043
Molecular FormulaC10H13NO2S3
Molecular Weight275.42 g/mol
Exact Mass275.01
IUPAC Name2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid
SMILESCC(SC(=S)N(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S3/c1-7(9(12)13)16-10(14)11(2)6-8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyCREXPIAIZFTJSP-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.67
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-Acetylsulfanyl-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44372990
[(3-Mercapto-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44373004
(Methyl-thiophen-2-ylmethyl-thiocarbamoylsulfanyl)-acetic acid butyl ester
CID 3110791
3-Acetyl-2-thiophen-2-yl-thiazolidine-4-carboxylic acid
CID 2731624
3-(Thiophen-2-ylmethylamino)propanoic acid
CID 3308288
2-{[Methyl(2-thienylmethyl)amino]thioxomethylthio}ethan-1-ol
CID 3459252
Methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
CID 54338349
Thiazolidine-5-carboxylic acid, 2-(2-thienyl)-
CID 542535
4,4,4-Trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
4,4,4-Trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 63069138
3-[Ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63072806
4,4,4-Trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 63074714

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid?
The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid (CID 3840043) is 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid is CC(SC(=S)N(C)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid?
The InChIKey is CREXPIAIZFTJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S3/c1-7(9(12)13)16-10(14)11(2)6-8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid?
2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid has a molecular weight of 275.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylpropanoic acid is sourced from PubChem (CID 3840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).