[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone

C18H15N3O3S — CID 2398813

IUPAC[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
SMILESC=C1NC(=S)NC(c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(25)19-11)13-8-5-9-14(10-13)21(23)24/h2-10,15-16H,1H2,(H2,19,20,25)/t15-,16?/m0/s1
InChIKeyCITMBGHKAUWXPS-VYRBHSGPSA-N
MW353.40 g/mol
LogP3.13
Rot. Bonds4

About [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone

[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone (PubChem CID 2398813) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
PubChem CID2398813
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
SMILESC=C1NC(=S)NC(c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(25)19-11)13-8-5-9-14(10-13)21(23)24/h2-10,15-16H,1H2,(H2,19,20,25)/t15-,16?/m0/s1
InChIKeyCITMBGHKAUWXPS-VYRBHSGPSA-N
XLogP3.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
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

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
(5R,6R)-5-benzoyl-4-methylidene-6-(3-methylphenyl)-1,3-diazinan-2-one
CID 2369403
5-benzoyl-4-(3-fluorophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4093145
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112485
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2196195
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
CID 139221421

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The IUPAC name of [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone (CID 2398813) is [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone.
What is the SMILES notation for [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The canonical SMILES for [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone is C=C1NC(=S)NC(c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The InChIKey is CITMBGHKAUWXPS-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(25)19-11)13-8-5-9-14(10-13)21(23)24/h2-10,15-16H,1H2,(H2,19,20,25)/t15-,16?/m0/s1.
What are the key properties of [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone has a molecular weight of 353.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone is sourced from PubChem (CID 2398813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).