(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol

C9H15NS — CID 163705607

IUPAC(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol
SMILESC/N=C/C=C\C=C\C(C)(C)S
InChIInChI=1S/C9H15NS/c1-9(2,11)7-5-4-6-8-10-3/h4-8,11H,1-3H3/b6-4-,7-5+,10-8+
InChIKeyKEUIAQWIESYADW-NNTWCRICSA-N
MW169.29 g/mol
LogP2.51
Rot. Bonds3

About (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol

(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol (PubChem CID 163705607) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol.

Molecular Properties

Compound Name(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol
PubChem CID163705607
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol
SMILESC/N=C/C=C\C=C\C(C)(C)S
InChIInChI=1S/C9H15NS/c1-9(2,11)7-5-4-6-8-10-3/h4-8,11H,1-3H3/b6-4-,7-5+,10-8+
InChIKeyKEUIAQWIESYADW-NNTWCRICSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.51
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-methylhepta-2,4-dien-1-imine
CID 53832217
(2Z)-3-ethyl-N-methylpenta-2,4-dien-1-imine
CID 88441561
3-methyl-2H-pyridine-3-thiol
CID 89106565
(Z)-N-[(2Z)-penta-2,4-dienyl]pent-2-en-1-imine
CID 89152120
(2Z)-N,4-dimethylpenta-2,4-dien-1-imine
CID 89246610
(2Z,4E)-N,4-dimethylhexa-2,4-dien-1-imine
CID 89258853
(2Z,4E,6E)-N,8-dimethylnona-2,4,6,8-tetraen-1-imine
CID 89324895
(2Z,4Z)-N,3-dimethylhexa-2,4-dien-1-imine
CID 89608826
(2Z,4Z)-3-ethyl-N-methylhexa-2,4-dien-1-imine
CID 90352621
3-ethenyl-N,4-dimethylhexa-2,4-dien-1-imine
CID 90929686
N-[(Z)-pent-2-enylidene]prop-2-enethioamide
CID 91333527
N-[(2Z,4Z)-hepta-2,4-dienyl]prop-2-en-1-imine
CID 118227660

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol?
The IUPAC name of (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol (CID 163705607) is (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol.
What is the SMILES notation for (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol?
The canonical SMILES for (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol is C/N=C/C=C\C=C\C(C)(C)S.
What is the InChIKey of (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol?
The InChIKey is KEUIAQWIESYADW-NNTWCRICSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(2,11)7-5-4-6-8-10-3/h4-8,11H,1-3H3/b6-4-,7-5+,10-8+.
What are the key properties of (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol?
(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol is sourced from PubChem (CID 163705607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).