(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol

C11H19NS — CID 144717979

IUPAC(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol
SMILESCC/C=C\C(C)(S)/C=C\N=C\CC
InChIInChI=1S/C11H19NS/c1-4-6-7-11(3,13)8-10-12-9-5-2/h6-10,13H,4-5H2,1-3H3/b7-6-,10-8-,12-9+
InChIKeyZPSDDOOXUZLPMO-MLMFGTCKSA-N
MW197.35 g/mol
LogP3.64
Rot. Bonds5

About (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol

(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol (PubChem CID 144717979) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol.

Molecular Properties

Compound Name(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol
PubChem CID144717979
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol
SMILESCC/C=C\C(C)(S)/C=C\N=C\CC
InChIInChI=1S/C11H19NS/c1-4-6-7-11(3,13)8-10-12-9-5-2/h6-10,13H,4-5H2,1-3H3/b7-6-,10-8-,12-9+
InChIKeyZPSDDOOXUZLPMO-MLMFGTCKSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2,2-dimethyl-N-[(E)-prop-1-enyl]hex-3-en-1-imine
CID 89312021
4,7,7-Trimethylazocine-4-thiol
CID 123913493
6-(Ethylideneamino)hexa-3,5-diene-1-thiol
CID 124001752
4-Methylazepine-4-thiol
CID 141801859
(4Z,7Z)-3,6-dimethylazocine-3,6-dithiol
CID 141825228
N-[(1Z,4Z)-3,3-dimethylhepta-1,4-dienyl]propan-1-imine
CID 141884173
ethane;N-ethenylethanimine;(Z)-pent-2-ene
CID 142112012
(Z)-2,2-dimethyl-N-[(Z)-prop-1-enyl]pent-3-en-1-imine;ethane
CID 142187153
(Z)-2,2-dimethyl-N-[(E)-prop-1-enyl]pent-3-en-1-imine
CID 142211318
(4Z,7Z)-3,6,6-trimethylazocine-3-thiol
CID 142867089
ethane;(4Z)-N-[(Z)-prop-1-enyl]octa-4,7-dien-1-imine
CID 144723105
N-[(1Z,4Z)-3,3-dimethylhexa-1,4-dienyl]ethanimine;ethane
CID 145157841

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol?
The IUPAC name of (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol (CID 144717979) is (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol.
What is the SMILES notation for (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol?
The canonical SMILES for (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol is CC/C=C\C(C)(S)/C=C\N=C\CC.
What is the InChIKey of (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol?
The InChIKey is ZPSDDOOXUZLPMO-MLMFGTCKSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-6-7-11(3,13)8-10-12-9-5-2/h6-10,13H,4-5H2,1-3H3/b7-6-,10-8-,12-9+.
What are the key properties of (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol?
(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol has a molecular weight of 197.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol is sourced from PubChem (CID 144717979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).