N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C10H12N4O2S2 — CID 114033578

IUPACN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C10H12N4O2S2/c1-3-6(11-2)9-12-13-10(18-9)7-4-5-8(17-7)14(15)16/h4-6,11H,3H2,1-2H3
InChIKeyWLSQXERIUZJDAI-UHFFFAOYSA-N
MW284.37 g/mol
LogP2.85
Rot. Bonds5

About N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine

N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 114033578) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID114033578
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC NameN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C10H12N4O2S2/c1-3-6(11-2)9-12-13-10(18-9)7-4-5-8(17-7)14(15)16/h4-6,11H,3H2,1-2H3
InChIKeyWLSQXERIUZJDAI-UHFFFAOYSA-N
XLogP2.85
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
CID 10667644
S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate
CID 20846983
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114029802
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 114033455
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 114033391
1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 80538071
1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 81098722
1-[5-(2,2-dimethylcyclopropyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 107003570
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
2-(4-methylsulfanylphenyl)-5-nitrothiophene
CID 170871521

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 114033578) is N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CCC(NC)c1nnc(-c2ccc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is WLSQXERIUZJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-3-6(11-2)9-12-13-10(18-9)7-4-5-8(17-7)14(15)16/h4-6,11H,3H2,1-2H3.
What are the key properties of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 284.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 114033578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).