N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine

C12H14N4O3S2 — CID 133413670

IUPACN-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ccc(C)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O3S2/c1-8-3-4-10(9(7-8)16(17)18)20-12-15-14-11(21-12)13-5-6-19-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRCGOYHRCBHJSJM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.96
Rot. Bonds7

About N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 133413670) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID133413670
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC NameN-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ccc(C)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O3S2/c1-8-3-4-10(9(7-8)16(17)18)20-12-15-14-11(21-12)13-5-6-19-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRCGOYHRCBHJSJM-UHFFFAOYSA-N
XLogP2.96
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 7485153
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 31259202
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17495846

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine (CID 133413670) is N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine is COCCNc1nnc(Sc2ccc(C)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RCGOYHRCBHJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-8-3-4-10(9(7-8)16(17)18)20-12-15-14-11(21-12)13-5-6-19-2/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 326.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).