4-(4-aminophenyl)sulfanylbenzene-1,2-diamine

C12H13N3S — CID 10130826

IUPAC4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C12H13N3S/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2
InChIKeyAUTXJLFNORABNE-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.58
Rot. Bonds2

About 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine

4-(4-aminophenyl)sulfanylbenzene-1,2-diamine (PubChem CID 10130826) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
PubChem CID10130826
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C12H13N3S/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2
InChIKeyAUTXJLFNORABNE-UHFFFAOYSA-N
XLogP2.58
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)sulfanylaniline
CID 8765
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine
CID 163265326
4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine
CID 163265368
4-(4-aminophenyl)sulfanylphenol
CID 22026416
4-(4-aminophenyl)sulfanyl-2-iodophenol
CID 91879682
2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
CID 142730597
4-(4-aminophenyl)sulfanylbenzamide
CID 68503795
3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide
CID 70370207
S-(4-aminophenyl)thiohydroxylamine
CID 57126015

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine (CID 10130826) is 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine is Nc1ccc(Sc2ccc(N)c(N)c2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine?
The InChIKey is AUTXJLFNORABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2.
What are the key properties of 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine?
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine has a molecular weight of 231.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 10130826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).