(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

C18H15FN4O3S — CID 2196195

IUPAC(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H15FN4O3S/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(27)20-10)11-6-8-12(9-7-11)23(25)26/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,27)/t15-,16?/m1/s1
InChIKeyQHGQASWOHRFKFE-AAFJCEBUSA-N
MW386.41 g/mol
LogP3.02
Rot. Bonds4

About (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2196195) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2196195
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H15FN4O3S/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(27)20-10)11-6-8-12(9-7-11)23(25)26/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,27)/t15-,16?/m1/s1
InChIKeyQHGQASWOHRFKFE-AAFJCEBUSA-N
XLogP3.02
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138719
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
trans-(1R,2R)-1-N,2-N-bis(2-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 828858
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2196195) is (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)NC(c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is QHGQASWOHRFKFE-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(27)20-10)11-6-8-12(9-7-11)23(25)26/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,27)/t15-,16?/m1/s1.
What are the key properties of (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2196195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).