N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C15H17N3O3S — CID 102560806

IUPACN-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCC1CCOCO1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O3S/c19-14(16-8-12-6-7-20-10-21-12)13-9-17-15(22)18(13)11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,16,19)(H,17,22)
InChIKeyXYUZMURPNBHVJB-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.03
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 102560806) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID102560806
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCC1CCOCO1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O3S/c19-14(16-8-12-6-7-20-10-21-12)13-9-17-15(22)18(13)11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,16,19)(H,17,22)
InChIKeyXYUZMURPNBHVJB-UHFFFAOYSA-N
XLogP2.03
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-oxolan-2-yl]ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30895160
N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17471136
N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27666504
3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 7063948
3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 100748973
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
N-[[(2R)-oxan-2-yl]methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 99993161
N-[[(2R)-oxolan-2-yl]methyl]-1-phenylimidazole-4-carboxamide
CID 100816447
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18120195
3-cyclopropyl-N-(oxan-4-ylmethyl)-1-phenylpyrazole-5-carboxamide
CID 71709246
6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyridazine-3-carboxamide
CID 31883567
2,3-dihydroindol-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18165364

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 102560806) is N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCC1CCOCO1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is XYUZMURPNBHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-14(16-8-12-6-7-20-10-21-12)13-9-17-15(22)18(13)11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,16,19)(H,17,22).
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 102560806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).