methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate

C10H14N2O2S2 — CID 22966909

IUPACmethyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCNC(=S)Nc1sccc1C(=O)OC
InChIInChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-8-7(4-6-16-8)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyUMMCMGSZQDFJQZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate

methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 22966909) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID22966909
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCNC(=S)Nc1sccc1C(=O)OC
InChIInChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-8-7(4-6-16-8)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyUMMCMGSZQDFJQZ-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448
methyl 2-[[2-(4-methylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 17144313
methyl 2-[(4-hydroxyphenyl)methylcarbamoylamino]thiophene-3-carboxylate
CID 142886729
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 41145970
methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 70971996
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
methyl 3-(propylcarbamothioylamino)furan-2-carboxylate
CID 172785688
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate (CID 22966909) is methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate is CCCNC(=S)Nc1sccc1C(=O)OC.
What is the InChIKey of methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is UMMCMGSZQDFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-8-7(4-6-16-8)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15).
What are the key properties of methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate?
methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 258.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 22966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).