4-(1-methylimidazol-2-yl)sulfanylaniline

C10H11N3S — CID 609601

IUPAC4-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCn1ccnc1Sc1ccc(N)cc1
InChIInChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,11H2,1H3
InChIKeyJOFUTRSZJZSTKG-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.15
Rot. Bonds2

About 4-(1-methylimidazol-2-yl)sulfanylaniline

4-(1-methylimidazol-2-yl)sulfanylaniline (PubChem CID 609601) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanylaniline
PubChem CID609601
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCn1ccnc1Sc1ccc(N)cc1
InChIInChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,11H2,1H3
InChIKeyJOFUTRSZJZSTKG-UHFFFAOYSA-N
XLogP2.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylaniline?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylaniline (CID 609601) is 4-(1-methylimidazol-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanylaniline?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanylaniline is Cn1ccnc1Sc1ccc(N)cc1.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanylaniline?
The InChIKey is JOFUTRSZJZSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,11H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanylaniline?
4-(1-methylimidazol-2-yl)sulfanylaniline has a molecular weight of 205.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanylaniline is sourced from PubChem (CID 609601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).