methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C14H15N3O4S2 — CID 5158593

IUPACmethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc(C)c1C
InChIInChI=1S/C14H15N3O4S2/c1-7-8(2)23-12(10(7)13(19)20-3)15-14(22)17-16-11(18)9-5-4-6-21-9/h4-6H,1-3H3,(H,16,18)(H2,15,17,22)
InChIKeyLFAYTPYSHPZOKC-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5158593) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5158593
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Namemethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc(C)c1C
InChIInChI=1S/C14H15N3O4S2/c1-7-8(2)23-12(10(7)13(19)20-3)15-14(22)17-16-11(18)9-5-4-6-21-9/h4-6H,1-3H3,(H,16,18)(H2,15,17,22)
InChIKeyLFAYTPYSHPZOKC-UHFFFAOYSA-N
XLogP2.38
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 5155338
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814051
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 7520892
methyl 2-(furan-2-carbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1130436
methyl 2-(furan-2-carbonylamino)-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131163
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 4632647
methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1131605
N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 1206485
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 5158593) is methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc(C)c1C.
What is the InChIKey of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LFAYTPYSHPZOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-7-8(2)23-12(10(7)13(19)20-3)15-14(22)17-16-11(18)9-5-4-6-21-9/h4-6H,1-3H3,(H,16,18)(H2,15,17,22).
What are the key properties of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5158593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).