3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid

C10H14N4O4S2 — CID 18550519

IUPAC3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid
SMILESCN(C)C(=O)Nc1snc(SCCC(=O)O)c1C(N)=O
InChIInChI=1S/C10H14N4O4S2/c1-14(2)10(18)12-8-6(7(11)17)9(13-20-8)19-4-3-5(15)16/h3-4H2,1-2H3,(H2,11,17)(H,12,18)(H,15,16)
InChIKeyXDZOIYRJJOFCTK-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.90
Rot. Bonds6

About 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid

3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid (PubChem CID 18550519) has the molecular formula C10H14N4O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid
PubChem CID18550519
Molecular FormulaC10H14N4O4S2
Molecular Weight318.38 g/mol
Exact Mass318.05
IUPAC Name3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid
SMILESCN(C)C(=O)Nc1snc(SCCC(=O)O)c1C(N)=O
InChIInChI=1S/C10H14N4O4S2/c1-14(2)10(18)12-8-6(7(11)17)9(13-20-8)19-4-3-5(15)16/h3-4H2,1-2H3,(H2,11,17)(H,12,18)(H,15,16)
InChIKeyXDZOIYRJJOFCTK-UHFFFAOYSA-N
XLogP0.90
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid (CID 18550519) is 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid is CN(C)C(=O)Nc1snc(SCCC(=O)O)c1C(N)=O.
What is the InChIKey of 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is XDZOIYRJJOFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S2/c1-14(2)10(18)12-8-6(7(11)17)9(13-20-8)19-4-3-5(15)16/h3-4H2,1-2H3,(H2,11,17)(H,12,18)(H,15,16).
What are the key properties of 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid?
3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 318.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-5-(dimethylcarbamoylamino)-1,2-thiazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 18550519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).