(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol

C13H18N2S — CID 126490202

IUPAC(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol
SMILESC=CNC(/C=N/C=C(C)/C=C\S)=C/C=C\C
InChIInChI=1S/C13H18N2S/c1-4-6-7-13(15-5-2)11-14-10-12(3)8-9-16/h4-11,15-16H,2H2,1,3H3/b6-4-,9-8-,12-10+,13-7+,14-11+
InChIKeyGHNDLNWWZMIQQZ-DOOZOFKSSA-N
MW234.37 g/mol
LogP3.60
Rot. Bonds6

About (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol

(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol (PubChem CID 126490202) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol
PubChem CID126490202
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol
SMILESC=CNC(/C=N/C=C(C)/C=C\S)=C/C=C\C
InChIInChI=1S/C13H18N2S/c1-4-6-7-13(15-5-2)11-14-10-12(3)8-9-16/h4-11,15-16H,2H2,1,3H3/b6-4-,9-8-,12-10+,13-7+,14-11+
InChIKeyGHNDLNWWZMIQQZ-DOOZOFKSSA-N
XLogP3.60
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol (CID 126490202) is (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol is C=CNC(/C=N/C=C(C)/C=C\S)=C/C=C\C.
What is the InChIKey of (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol?
The InChIKey is GHNDLNWWZMIQQZ-DOOZOFKSSA-N. The full InChI is InChI=1S/C13H18N2S/c1-4-6-7-13(15-5-2)11-14-10-12(3)8-9-16/h4-11,15-16H,2H2,1,3H3/b6-4-,9-8-,12-10+,13-7+,14-11+.
What are the key properties of (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol?
(1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol has a molecular weight of 234.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[[(2E,4Z)-2-(ethenylamino)hexa-2,4-dienylidene]amino]-3-methylbuta-1,3-diene-1-thiol is sourced from PubChem (CID 126490202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).