5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H18N4O3S — CID 135692295

IUPAC5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3S/c1-10-4-5-11(7-14(10)19(20)21)13-9-23-15(18-17-13)16-8-12-3-2-6-22-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyHOSNMJDQMRKEOK-LBPRGKRZSA-N
MW334.40 g/mol
LogP2.48
Rot. Bonds4

About 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135692295) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135692295
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3S/c1-10-4-5-11(7-14(10)19(20)21)13-9-23-15(18-17-13)16-8-12-3-2-6-22-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyHOSNMJDQMRKEOK-LBPRGKRZSA-N
XLogP2.48
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135692295) is 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HOSNMJDQMRKEOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-4-5-11(7-14(10)19(20)21)13-9-23-15(18-17-13)16-8-12-3-2-6-22-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 334.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).