6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

C14H18N4O3S — CID 59569027

IUPAC6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC(C)CNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-8(2)7-15-11-5-4-10(6-12(11)18(20)21)13-9(3)22-14(19)17-16-13/h4-6,8-9,15H,7H2,1-3H3,(H,17,19)
InChIKeyREBGEVKCZVLUJO-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.21
Rot. Bonds5

About 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 59569027) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID59569027
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC(C)CNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-8(2)7-15-11-5-4-10(6-12(11)18(20)21)13-9(3)22-14(19)17-16-13/h4-6,8-9,15H,7H2,1-3H3,(H,17,19)
InChIKeyREBGEVKCZVLUJO-UHFFFAOYSA-N
XLogP3.21
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
CID 173370982
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
N-ethyl-2-nitro-4-pyrimidin-2-ylaniline
CID 174375978
5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 15461882
1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103080726

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 59569027) is 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is CC(C)CNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is REBGEVKCZVLUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-8(2)7-15-11-5-4-10(6-12(11)18(20)21)13-9(3)22-14(19)17-16-13/h4-6,8-9,15H,7H2,1-3H3,(H,17,19).
What are the key properties of 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 322.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 59569027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).