2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol

C12H18N2S — CID 142978137

IUPAC2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol
SMILESC=C(CCNCCS)c1ccccc1N
InChIInChI=1S/C12H18N2S/c1-10(6-7-14-8-9-15)11-4-2-3-5-12(11)13/h2-5,14-15H,1,6-9,13H2
InChIKeyZTNAMJDHZWEDLR-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.19
Rot. Bonds6

About 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol

2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol (PubChem CID 142978137) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol
PubChem CID142978137
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol
SMILESC=C(CCNCCS)c1ccccc1N
InChIInChI=1S/C12H18N2S/c1-10(6-7-14-8-9-15)11-4-2-3-5-12(11)13/h2-5,14-15H,1,6-9,13H2
InChIKeyZTNAMJDHZWEDLR-UHFFFAOYSA-N
XLogP2.19
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-but-1-en-2-ylaniline
CID 10582919
2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline
CID 90788403
2-(2-aminoanilino)ethanethiol
CID 10773435
2-(2-aminophenyl)prop-2-enenitrile
CID 89157716
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
1-iodopropane;2-prop-1-en-2-ylaniline
CID 159191806
tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate
CID 132917640
2-(2-aminobenzoyl)-N-[2-(2-methylprop-2-enylamino)ethyl]benzamide
CID 163793257
2-(1-diphenylphosphanylethenyl)aniline
CID 71676414
2-amino-N-methylbenzenecarbothioamide
CID 10797150
2-amino-N-[(E)-pent-3-enyl]benzamide
CID 115976398
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol?
The IUPAC name of 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol (CID 142978137) is 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol.
What is the SMILES notation for 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol?
The canonical SMILES for 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol is C=C(CCNCCS)c1ccccc1N.
What is the InChIKey of 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol?
The InChIKey is ZTNAMJDHZWEDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-10(6-7-14-8-9-15)11-4-2-3-5-12(11)13/h2-5,14-15H,1,6-9,13H2.
What are the key properties of 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol?
2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol has a molecular weight of 222.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)but-3-enylamino]ethanethiol is sourced from PubChem (CID 142978137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).