methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate

C8H10N2O2S3 — CID 18536947

IUPACmethyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(N)=S)c(SC)s1
InChIInChI=1S/C8H10N2O2S3/c1-12-6(11)5-3-4(10-8(9)13)7(14-2)15-5/h3H,1-2H3,(H3,9,10,13)
InChIKeyHIJLAKBDURGKQI-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.91
Rot. Bonds3

About methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate

methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18536947) has the molecular formula C8H10N2O2S3 and a molecular weight of 262.38 g/mol. Its IUPAC name is methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18536947
Molecular FormulaC8H10N2O2S3
Molecular Weight262.38 g/mol
Exact Mass261.99
IUPAC Namemethyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(N)=S)c(SC)s1
InChIInChI=1S/C8H10N2O2S3/c1-12-6(11)5-3-4(10-8(9)13)7(14-2)15-5/h3H,1-2H3,(H3,9,10,13)
InChIKeyHIJLAKBDURGKQI-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate (CID 18536947) is methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(NC(N)=S)c(SC)s1.
What is the InChIKey of methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is HIJLAKBDURGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S3/c1-12-6(11)5-3-4(10-8(9)13)7(14-2)15-5/h3H,1-2H3,(H3,9,10,13).
What are the key properties of methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 262.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18536947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).