2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol

C20H29N3S — CID 126714253

IUPAC2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol
SMILESC=C(NCCCCCNC(=C)c1ccccc1S)/C(C)=C/C=C\N
InChIInChI=1S/C20H29N3S/c1-16(10-9-13-21)17(2)22-14-7-4-8-15-23-18(3)19-11-5-6-12-20(19)24/h5-6,9-13,22-24H,2-4,7-8,14-15,21H2,1H3/b13-9-,16-10+
InChIKeyZMPSRTJIAICWMK-XMHXKSDUSA-N
MW343.54 g/mol
LogP4.23
Rot. Bonds11

About 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol

2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol (PubChem CID 126714253) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol.

Molecular Properties

Compound Name2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol
PubChem CID126714253
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol
SMILESC=C(NCCCCCNC(=C)c1ccccc1S)/C(C)=C/C=C\N
InChIInChI=1S/C20H29N3S/c1-16(10-9-13-21)17(2)22-14-7-4-8-15-23-18(3)19-11-5-6-12-20(19)24/h5-6,9-13,22-24H,2-4,7-8,14-15,21H2,1H3/b13-9-,16-10+
InChIKeyZMPSRTJIAICWMK-XMHXKSDUSA-N
XLogP4.23
TPSA50.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanyl-N-[6-[1-(2-sulfanylphenyl)ethenylamino]hexyl]benzamide
CID 126714257
3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol
CID 178100106
3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione
CID 170637431
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
N-(4-hydroxypentyl)-2-sulfanylbenzamide
CID 106137767
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]urea
CID 9037779
2-amino-N-dodecylbenzamide
CID 54099396
N-methyl-8-(2-prop-1-en-2-ylanilino)octanamide
CID 130335297
2-iodo-N-(6-methylhepta-4,5-dienyl)benzamide
CID 12032843
methyl 6-[[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienoyl]amino]hexanoate
CID 57495388
N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide
CID 144697898

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol?
The IUPAC name of 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol (CID 126714253) is 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol.
What is the SMILES notation for 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol?
The canonical SMILES for 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol is C=C(NCCCCCNC(=C)c1ccccc1S)/C(C)=C/C=C\N.
What is the InChIKey of 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol?
The InChIKey is ZMPSRTJIAICWMK-XMHXKSDUSA-N. The full InChI is InChI=1S/C20H29N3S/c1-16(10-9-13-21)17(2)22-14-7-4-8-15-23-18(3)19-11-5-6-12-20(19)24/h5-6,9-13,22-24H,2-4,7-8,14-15,21H2,1H3/b13-9-,16-10+.
What are the key properties of 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol?
2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol has a molecular weight of 343.54 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[(3E,5Z)-6-amino-3-methylhexa-1,3,5-trien-2-yl]amino]pentylamino]ethenyl]benzenethiol is sourced from PubChem (CID 126714253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).