methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate

C17H20N2O2S2 — CID 2210620

IUPACmethyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C17H20N2O2S2/c1-4-10-18-17(22)19-15-14(16(20)21-3)13(11(2)23-15)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H2,18,19,22)
InChIKeyKMWRWRADZLSBPW-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.21
Rot. Bonds5

About methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2210620) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2210620
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C17H20N2O2S2/c1-4-10-18-17(22)19-15-14(16(20)21-3)13(11(2)23-15)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H2,18,19,22)
InChIKeyKMWRWRADZLSBPW-UHFFFAOYSA-N
XLogP4.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.21
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 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
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
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate (CID 2210620) is methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate is CCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is KMWRWRADZLSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-10-18-17(22)19-15-14(16(20)21-3)13(11(2)23-15)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2210620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).