(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol

C15H25NS — CID 143365774

IUPAC(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol
SMILESC=C/C=C\C=C(/C)C(S)N(C)C1CCCCC1
InChIInChI=1S/C15H25NS/c1-4-5-7-10-13(2)15(17)16(3)14-11-8-6-9-12-14/h4-5,7,10,14-15,17H,1,6,8-9,11-12H2,2-3H3/b7-5-,13-10+
InChIKeyDJYIVGMNXNYLAT-PBHGGESISA-N
MW251.44 g/mol
LogP4.20
Rot. Bonds5

About (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol

(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol (PubChem CID 143365774) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol
PubChem CID143365774
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol
SMILESC=C/C=C\C=C(/C)C(S)N(C)C1CCCCC1
InChIInChI=1S/C15H25NS/c1-4-5-7-10-13(2)15(17)16(3)14-11-8-6-9-12-14/h4-5,7,10,14-15,17H,1,6,8-9,11-12H2,2-3H3/b7-5-,13-10+
InChIKeyDJYIVGMNXNYLAT-PBHGGESISA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol?
The IUPAC name of (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol (CID 143365774) is (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol.
What is the SMILES notation for (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol?
The canonical SMILES for (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol is C=C/C=C\C=C(/C)C(S)N(C)C1CCCCC1.
What is the InChIKey of (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol?
The InChIKey is DJYIVGMNXNYLAT-PBHGGESISA-N. The full InChI is InChI=1S/C15H25NS/c1-4-5-7-10-13(2)15(17)16(3)14-11-8-6-9-12-14/h4-5,7,10,14-15,17H,1,6,8-9,11-12H2,2-3H3/b7-5-,13-10+.
What are the key properties of (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol?
(2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol has a molecular weight of 251.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-[cyclohexyl(methyl)amino]-2-methylhepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 143365774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).