(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol

C9H13NS — CID 143996263

IUPAC(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
SMILESC=N/C(C(=C)C)=C(\S)C(=C)C
InChIInChI=1S/C9H13NS/c1-6(2)8(10-5)9(11)7(3)4/h11H,1,3,5H2,2,4H3/b9-8-
InChIKeyHXNLXXQLWJLULU-HJWRWDBZSA-N
MW167.28 g/mol
LogP2.98
Rot. Bonds3

About (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol

(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol (PubChem CID 143996263) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
PubChem CID143996263
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
SMILESC=N/C(C(=C)C)=C(\S)C(=C)C
InChIInChI=1S/C9H13NS/c1-6(2)8(10-5)9(11)7(3)4/h11H,1,3,5H2,2,4H3/b9-8-
InChIKeyHXNLXXQLWJLULU-HJWRWDBZSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[(5Z)-4-[(Z)-prop-1-enyl]hepta-1,3,5-trien-3-yl]methanimine
CID 89502555
N-(5-ethenylocta-2,4,6-trien-4-yl)methanimine
CID 123154101
(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
CID 130219321
N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine
CID 130441084
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]methanimine
CID 138556077
(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
CID 138740059
N-[(2Z)-3,5-dimethylhexa-2,4-dien-2-yl]methanimine
CID 141892685
N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]methanimine
CID 142220946
N-(2,4-dimethylpenta-1,3-dien-3-yl)methanimine;ethene
CID 143290629
(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol
CID 143996255
N-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]methanimine;ethane
CID 145312854
N-[(2Z)-4-methyl-3-methylsulfanylpenta-2,4-dien-2-yl]methanimine
CID 167030579

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol?
The IUPAC name of (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol (CID 143996263) is (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol.
What is the SMILES notation for (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol?
The canonical SMILES for (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol is C=N/C(C(=C)C)=C(\S)C(=C)C.
What is the InChIKey of (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol?
The InChIKey is HXNLXXQLWJLULU-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H13NS/c1-6(2)8(10-5)9(11)7(3)4/h11H,1,3,5H2,2,4H3/b9-8-.
What are the key properties of (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol?
(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol has a molecular weight of 167.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 143996263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).