2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C11H13N3OS2 — CID 63676155

IUPAC2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESCCCOc1cc(Sc2nncs2)ccc1N
InChIInChI=1S/C11H13N3OS2/c1-2-5-15-10-6-8(3-4-9(10)12)17-11-14-13-7-16-11/h3-4,6-7H,2,5,12H2,1H3
InChIKeyGWRKRGKTXYOXQN-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.06
Rot. Bonds5

About 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 63676155) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID63676155
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESCCCOc1cc(Sc2nncs2)ccc1N
InChIInChI=1S/C11H13N3OS2/c1-2-5-15-10-6-8(3-4-9(10)12)17-11-14-13-7-16-11/h3-4,6-7H,2,5,12H2,1H3
InChIKeyGWRKRGKTXYOXQN-UHFFFAOYSA-N
XLogP3.06
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
CID 63677618
4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
CID 63678022
4-(3-methylphenyl)sulfanyl-2-propoxyaniline
CID 55233170
2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 60987603
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63676563
4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
CID 63677781
4-methyl-2-propoxyaniline
CID 24698653
[4-propoxy-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1,3,5-triazin-2-yl]hydrazine
CID 80931173
2-ethoxy-4-propylsulfanylaniline
CID 63677395
4-amino-3-propoxybenzamide
CID 63356295
2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide
CID 114231685
2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63677183

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 63676155) is 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is CCCOc1cc(Sc2nncs2)ccc1N.
What is the InChIKey of 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is GWRKRGKTXYOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-2-5-15-10-6-8(3-4-9(10)12)17-11-14-13-7-16-11/h3-4,6-7H,2,5,12H2,1H3.
What are the key properties of 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 267.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 63676155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).