(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol

C12H17NS — CID 143660704

IUPAC(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
SMILESC=C/C(=C\S)C(=CC)/N=C/C(=C)CC
InChIInChI=1S/C12H17NS/c1-5-10(4)8-13-12(7-3)11(6-2)9-14/h6-9,14H,2,4-5H2,1,3H3/b11-9+,12-7-,13-8+
InChIKeyTWIAKDDQIHCWRX-LESCMQHFSA-N
MW207.34 g/mol
LogP3.93
Rot. Bonds5

About (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol

(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol (PubChem CID 143660704) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
PubChem CID143660704
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
SMILESC=C/C(=C\S)C(=CC)/N=C/C(=C)CC
InChIInChI=1S/C12H17NS/c1-5-10(4)8-13-12(7-3)11(6-2)9-14/h6-9,14H,2,4-5H2,1,3H3/b11-9+,12-7-,13-8+
InChIKeyTWIAKDDQIHCWRX-LESCMQHFSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.93
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'}

Analyze (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-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

3-methylidenepent-1-ene
CID 18850
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
3-methylidenepent-1-ene;penta-1,3-diene
CID 158839725
N-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-3-yl]butan-2-imine
CID 155717476
potassium 5-methylidenehepta-1,3-diene
CID 155693270
prop-1-ene;(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-diene
CID 144612607
N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane
CID 142282580
N-(2-methylidenebutylidene)methanimidamide
CID 143879593
(E)-5-methylidene-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hept-3-en-2-imine
CID 126661770
(NZ)-N-(2-methylidenebutylidene)piperidine-1-carboximidamide
CID 143879645
(3E,5Z)-3-ethenyl-N-[(E)-4-methylhept-3-en-3-yl]-2-methylidenehepta-3,5-dien-1-imine
CID 170141500
N-[(3Z)-penta-1,3-dien-3-yl]pent-1-en-3-imine
CID 170087615

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The IUPAC name of (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol (CID 143660704) is (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol is C=C/C(=C\S)C(=CC)/N=C/C(=C)CC.
What is the InChIKey of (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The InChIKey is TWIAKDDQIHCWRX-LESCMQHFSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-10(4)8-13-12(7-3)11(6-2)9-14/h6-9,14H,2,4-5H2,1,3H3/b11-9+,12-7-,13-8+.
What are the key properties of (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol has a molecular weight of 207.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol is sourced from PubChem (CID 143660704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).