methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate

C10H14N2O2S2 — CID 19655448

IUPACmethyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCCNC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-7-4-6-16-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyKVIJYHFMDZPWLO-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.23
Rot. Bonds4

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

methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 19655448) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID19655448
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCCNC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-7-4-6-16-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyKVIJYHFMDZPWLO-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-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
CID 17298675
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 22966909
methyl 3-(propylcarbamothioylamino)furan-2-carboxylate
CID 172785688
methyl 3-(propylsulfamoylamino)thiophene-2-carboxylate
CID 114811453
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
CID 46506384
methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 43409254
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate (CID 19655448) is methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate is CCCNC(=S)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is KVIJYHFMDZPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-3-5-11-10(15)12-7-4-6-16-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,15).
What are the key properties of methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate?
methyl 3-(propylcarbamothioylamino)thiophene-2-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 3-(propylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 19655448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).