5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C10H10N4O3S2 — CID 81154925

IUPAC5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(CSc2nnc(N)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S2/c1-17-8-3-6(2-7(4-8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyKVEKAVVJOHELRP-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.33
Rot. Bonds5

About 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 81154925) has the molecular formula C10H10N4O3S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID81154925
Molecular FormulaC10H10N4O3S2
Molecular Weight298.35 g/mol
Exact Mass298.02
IUPAC Name5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(CSc2nnc(N)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S2/c1-17-8-3-6(2-7(4-8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyKVEKAVVJOHELRP-UHFFFAOYSA-N
XLogP2.33
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
CID 46997951
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 4836513
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
CID 81154861
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
CID 7065834

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 81154925) is 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1cc(CSc2nnc(N)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KVEKAVVJOHELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S2/c1-17-8-3-6(2-7(4-8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12).
What are the key properties of 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 298.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 81154925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).