N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide

C18H18N4O4S — CID 3494179

IUPACN-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccco2)c1
InChIInChI=1S/C18H18N4O4S/c1-11-5-3-6-12(9-11)19-15(23)10-13-17(25)21(2)18(27)22(13)20-16(24)14-7-4-8-26-14/h3-9,13H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyVEMBAMVNXGFYPK-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.69
Rot. Bonds5

About N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide

N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (PubChem CID 3494179) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
PubChem CID3494179
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccco2)c1
InChIInChI=1S/C18H18N4O4S/c1-11-5-3-6-12(9-11)19-15(23)10-13-17(25)21(2)18(27)22(13)20-16(24)14-7-4-8-26-14/h3-9,13H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyVEMBAMVNXGFYPK-UHFFFAOYSA-N
XLogP1.69
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (CID 3494179) is N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide is Cc1cccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?
The InChIKey is VEMBAMVNXGFYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11-5-3-6-12(9-11)19-15(23)10-13-17(25)21(2)18(27)22(13)20-16(24)14-7-4-8-26-14/h3-9,13H,10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?
N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide is sourced from PubChem (CID 3494179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).