N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C15H17N3O2S — CID 102559760

IUPACN-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(C(=O)c1c[nH]c(=S)n1-c1ccccc1)C1CCOC1
InChIInChI=1S/C15H17N3O2S/c1-17(12-7-8-20-10-12)14(19)13-9-16-15(21)18(13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,16,21)
InChIKeyQIHJSKJLBQJRTD-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.40
Rot. Bonds3

About N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 102559760) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID102559760
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(C(=O)c1c[nH]c(=S)n1-c1ccccc1)C1CCOC1
InChIInChI=1S/C15H17N3O2S/c1-17(12-7-8-20-10-12)14(19)13-9-16-15(21)18(13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,16,21)
InChIKeyQIHJSKJLBQJRTD-UHFFFAOYSA-N
XLogP2.40
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 102560081
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17444648
N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610
1-amino-N-methyl-N-(oxolan-3-yl)isoquinoline-3-carboxamide
CID 82743415
2-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 78954018
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 97033158
3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide
CID 51118419
2-amino-N-methyl-N-(oxolan-3-yl)benzamide;hydrochloride
CID 119945295
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32867357
4-amino-1-cyclopropyl-N-methyl-N-(oxolan-3-yl)pyrrole-2-carboxamide
CID 82740887
N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30710024
1-(2-aminophenyl)-N-methyl-N-(oxolan-3-yl)pyrazole-3-carboxamide
CID 82733530

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 102559760) is N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CN(C(=O)c1c[nH]c(=S)n1-c1ccccc1)C1CCOC1.
What is the InChIKey of N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is QIHJSKJLBQJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-17(12-7-8-20-10-12)14(19)13-9-16-15(21)18(13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,16,21).
What are the key properties of N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 102559760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).