N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C14H15FN4O2S — CID 18145782

IUPACN-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCNC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O2S/c1-2-16-12(20)8-17-13(21)11-7-18-14(22)19(11)10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3,(H,16,20)(H,17,21)(H,18,22)
InChIKeyLAFMNHPXTYINKJ-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.54
Rot. Bonds5

About N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 18145782) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID18145782
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC NameN-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCNC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O2S/c1-2-16-12(20)8-17-13(21)11-7-18-14(22)19(11)10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3,(H,16,20)(H,17,21)(H,18,22)
InChIKeyLAFMNHPXTYINKJ-UHFFFAOYSA-N
XLogP1.54
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 18145782) is N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is CCNC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is LAFMNHPXTYINKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-2-16-12(20)8-17-13(21)11-7-18-14(22)19(11)10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3,(H,16,20)(H,17,21)(H,18,22).
What are the key properties of N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 18145782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).