(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione

C14H19NS — CID 155417044

IUPAC(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione
SMILESC/C=C(\C=C/C(C)=S)NC1=C(C)CCC=C1
InChIInChI=1S/C14H19NS/c1-4-13(10-9-12(3)16)15-14-8-6-5-7-11(14)2/h4,6,8-10,15H,5,7H2,1-3H3/b10-9-,13-4+
InChIKeyCEGWGEMCDKDZFF-BYFILKBQSA-N
MW233.38 g/mol
LogP4.05
Rot. Bonds4

About (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione

(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione (PubChem CID 155417044) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione.

Molecular Properties

Compound Name(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione
PubChem CID155417044
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione
SMILESC/C=C(\C=C/C(C)=S)NC1=C(C)CCC=C1
InChIInChI=1S/C14H19NS/c1-4-13(10-9-12(3)16)15-14-8-6-5-7-11(14)2/h4,6,8-10,15H,5,7H2,1-3H3/b10-9-,13-4+
InChIKeyCEGWGEMCDKDZFF-BYFILKBQSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione?
The IUPAC name of (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione (CID 155417044) is (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione.
What is the SMILES notation for (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione?
The canonical SMILES for (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione is C/C=C(\C=C/C(C)=S)NC1=C(C)CCC=C1.
What is the InChIKey of (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione?
The InChIKey is CEGWGEMCDKDZFF-BYFILKBQSA-N. The full InChI is InChI=1S/C14H19NS/c1-4-13(10-9-12(3)16)15-14-8-6-5-7-11(14)2/h4,6,8-10,15H,5,7H2,1-3H3/b10-9-,13-4+.
What are the key properties of (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione?
(3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione has a molecular weight of 233.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(2-methylcyclohexa-1,5-dien-1-yl)amino]hepta-3,5-diene-2-thione is sourced from PubChem (CID 155417044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).