1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine

C11H19NS — CID 142873329

IUPAC1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
SMILESC=C(/C=C\C=C/C)SCC(C)NC
InChIInChI=1S/C11H19NS/c1-5-6-7-8-11(3)13-9-10(2)12-4/h5-8,10,12H,3,9H2,1-2,4H3/b6-5-,8-7-
InChIKeyHCKSIBXLMWKPNQ-ISTTXYCBSA-N
MW197.35 g/mol
LogP2.97
Rot. Bonds6

About 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine

1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine (PubChem CID 142873329) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
PubChem CID142873329
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
SMILESC=C(/C=C\C=C/C)SCC(C)NC
InChIInChI=1S/C11H19NS/c1-5-6-7-8-11(3)13-9-10(2)12-4/h5-8,10,12H,3,9H2,1-2,4H3/b6-5-,8-7-
InChIKeyHCKSIBXLMWKPNQ-ISTTXYCBSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine 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

(6Z)-2,3-dimethyl-3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68318458
(2E,4Z,6E)-N-methyl-7-propylsulfanylocta-2,4,6-trien-1-amine
CID 88269467
(2E,4Z)-5-ethylsulfanyl-N-methylpenta-2,4-dien-1-amine
CID 134365679
3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
CID 138748672
2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane
CID 142050363
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
CID 142488130
(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine
CID 154968440
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
CID 156645077
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
CID 156645135
butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
CID 156645137
(2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpropan-2-amine
CID 163480350
N-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]methyl]propan-2-amine
CID 169943355

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine?
The IUPAC name of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine (CID 142873329) is 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine?
The canonical SMILES for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine is C=C(/C=C\C=C/C)SCC(C)NC.
What is the InChIKey of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine?
The InChIKey is HCKSIBXLMWKPNQ-ISTTXYCBSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-6-7-8-11(3)13-9-10(2)12-4/h5-8,10,12H,3,9H2,1-2,4H3/b6-5-,8-7-.
What are the key properties of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine?
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine has a molecular weight of 197.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 142873329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).