methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C18H22N2O3S2 — CID 19652138

IUPACmethyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C18H22N2O3S2/c1-12-14(13-8-5-4-6-9-13)15(17(21)23-3)16(25-12)20-18(24)19-10-7-11-22-2/h4-6,8-9H,7,10-11H2,1-3H3,(H2,19,20,24)
InChIKeyWINHTDHKPGRRKX-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.83
Rot. Bonds7

About methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19652138) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19652138
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C18H22N2O3S2/c1-12-14(13-8-5-4-6-9-13)15(17(21)23-3)16(25-12)20-18(24)19-10-7-11-22-2/h4-6,8-9H,7,10-11H2,1-3H3,(H2,19,20,24)
InChIKeyWINHTDHKPGRRKX-UHFFFAOYSA-N
XLogP3.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 19652138) is methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is COCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is WINHTDHKPGRRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-12-14(13-8-5-4-6-9-13)15(17(21)23-3)16(25-12)20-18(24)19-10-7-11-22-2/h4-6,8-9H,7,10-11H2,1-3H3,(H2,19,20,24).
What are the key properties of methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19652138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).