4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine

C14H15N3S — CID 145235638

IUPAC4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(N)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H6N2.C7H9NS/c1-2-6-3-5-9-7(6)8-4-1;1-9-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H,8H2,1H3
InChIKeyDHVBXKNWANGTNT-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.55
Rot. Bonds1

About 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine

4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine (PubChem CID 145235638) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine
PubChem CID145235638
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(N)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H6N2.C7H9NS/c1-2-6-3-5-9-7(6)8-4-1;1-9-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H,8H2,1H3
InChIKeyDHVBXKNWANGTNT-UHFFFAOYSA-N
XLogP3.55
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyrimidin-2-amine;1H-pyrrolo[2,3-b]pyridine
CID 67326610
methanethiol;1H-pyrrolo[2,3-b]pyridine
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molecular hydrogen;propane;1H-pyrrolo[2,3-b]pyridine
CID 163390123
bromo(trifluoro)methane;1H-pyrrolo[2,3-b]pyridine
CID 174310958
pyridine;1H-pyrrolo[2,3-b]pyridine
CID 137361051
6-methylsulfanylquinolin-8-amine
CID 57487958
6-methylpurin-6-amine;1H-pyrrolo[2,3-b]pyridine
CID 161406896
methanamine;1H-pyrazolo[5,4-b]pyridine
CID 143863701
4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline
CID 90261571
N-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 59506846
N-methyl-1-(4-methylsulfanylphenyl)-1-quinolin-8-ylmethanamine
CID 105021332
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine (CID 145235638) is 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine is CSc1ccc(N)cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DHVBXKNWANGTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H9NS/c1-2-6-3-5-9-7(6)8-4-1;1-9-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H,8H2,1H3.
What are the key properties of 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine?
4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 257.36 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylaniline;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 145235638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).