(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine

C15H19NS — CID 144993655

IUPAC(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C/C)Sc1ccc(C)cc1C
InChIInChI=1S/C15H19NS/c1-5-7-15(13(16)6-2)17-14-9-8-11(3)10-12(14)4/h5-10H,2,16H2,1,3-4H3/b7-5-,15-13-
InChIKeyHCRWHXDKOYOGTE-PGGAFRPESA-N
MW245.39 g/mol
LogP4.33
Rot. Bonds4

About (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine

(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine (PubChem CID 144993655) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine
PubChem CID144993655
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C/C)Sc1ccc(C)cc1C
InChIInChI=1S/C15H19NS/c1-5-7-15(13(16)6-2)17-14-9-8-11(3)10-12(14)4/h5-10H,2,16H2,1,3-4H3/b7-5-,15-13-
InChIKeyHCRWHXDKOYOGTE-PGGAFRPESA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine (CID 144993655) is (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine is C=C/C(N)=C(\C=C/C)Sc1ccc(C)cc1C.
What is the InChIKey of (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine?
The InChIKey is HCRWHXDKOYOGTE-PGGAFRPESA-N. The full InChI is InChI=1S/C15H19NS/c1-5-7-15(13(16)6-2)17-14-9-8-11(3)10-12(14)4/h5-10H,2,16H2,1,3-4H3/b7-5-,15-13-.
What are the key properties of (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine?
(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine has a molecular weight of 245.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 144993655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).