3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol

C17H22N2S — CID 161183014

IUPAC3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol
SMILESCCCS.Nc1cccc(C=Cc2ccccc2)c1N
InChIInChI=1S/C14H14N2.C3H8S/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11;1-2-3-4/h1-10H,15-16H2;4H,2-3H2,1H3
InChIKeyUSSKMKUKNLKFLX-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.35
Rot. Bonds3

About 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol

3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol (PubChem CID 161183014) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol.

Molecular Properties

Compound Name3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol
PubChem CID161183014
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol
SMILESCCCS.Nc1cccc(C=Cc2ccccc2)c1N
InChIInChI=1S/C14H14N2.C3H8S/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11;1-2-3-4/h1-10H,15-16H2;4H,2-3H2,1H3
InChIKeyUSSKMKUKNLKFLX-UHFFFAOYSA-N
XLogP4.35
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethenyl)benzene-1,2-diamine;propan-1-ol
CID 174558761
3-[(E)-2-(2,3-diaminophenyl)ethenyl]benzene-1,2-diamine
CID 70561484
2,3-bis[(E)-2-phenylethenyl]aniline
CID 22251468
2,3-diethyl-6-(2-phenylethenyl)aniline
CID 70441795
1-ethyl-2-[(Z)-2-phenylethenyl]benzene
CID 142017215
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
1-[2-[2-(2-phenylethenyl)phenyl]ethenyl]naphthalene
CID 71399192
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
N-ethyl-2-(2-phenylethenyl)aniline
CID 152532004
1,2-diethoxy-3-(2-phenylethenyl)benzene
CID 67865300

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol?
The IUPAC name of 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol (CID 161183014) is 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol.
What is the SMILES notation for 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol?
The canonical SMILES for 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol is CCCS.Nc1cccc(C=Cc2ccccc2)c1N.
What is the InChIKey of 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol?
The InChIKey is USSKMKUKNLKFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C3H8S/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11;1-2-3-4/h1-10H,15-16H2;4H,2-3H2,1H3.
What are the key properties of 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol?
3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol has a molecular weight of 286.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethenyl)benzene-1,2-diamine;propane-1-thiol is sourced from PubChem (CID 161183014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).