2-[bis(prop-2-enyl)amino]benzenethiol

C12H15NS — CID 67687576

IUPAC2-[bis(prop-2-enyl)amino]benzenethiol
SMILESC=CCN(CC=C)c1ccccc1S
InChIInChI=1S/C12H15NS/c1-3-9-13(10-4-2)11-7-5-6-8-12(11)14/h3-8,14H,1-2,9-10H2
InChIKeyBXWHFJRBNLNYQZ-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.15
Rot. Bonds5

About 2-[bis(prop-2-enyl)amino]benzenethiol

2-[bis(prop-2-enyl)amino]benzenethiol (PubChem CID 67687576) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]benzenethiol.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]benzenethiol
PubChem CID67687576
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-[bis(prop-2-enyl)amino]benzenethiol
SMILESC=CCN(CC=C)c1ccccc1S
InChIInChI=1S/C12H15NS/c1-3-9-13(10-4-2)11-7-5-6-8-12(11)14/h3-8,14H,1-2,9-10H2
InChIKeyBXWHFJRBNLNYQZ-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]benzenethiol?
The IUPAC name of 2-[bis(prop-2-enyl)amino]benzenethiol (CID 67687576) is 2-[bis(prop-2-enyl)amino]benzenethiol.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]benzenethiol?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]benzenethiol is C=CCN(CC=C)c1ccccc1S.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]benzenethiol?
The InChIKey is BXWHFJRBNLNYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-9-13(10-4-2)11-7-5-6-8-12(11)14/h3-8,14H,1-2,9-10H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]benzenethiol?
2-[bis(prop-2-enyl)amino]benzenethiol has a molecular weight of 205.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]benzenethiol is sourced from PubChem (CID 67687576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).