(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione

C15H21NOS — CID 123203534

IUPAC(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione
SMILESCC/C=C1/CCO/C(=C2/CC(C)CCC=N2)C1=S
InChIInChI=1S/C15H21NOS/c1-3-5-12-7-9-17-14(15(12)18)13-10-11(2)6-4-8-16-13/h5,8,11H,3-4,6-7,9-10H2,1-2H3/b12-5-,14-13-
InChIKeyXKQRHJCXSSLAOM-FLNLLXCPSA-N
MW263.41 g/mol
LogP4.22
Rot. Bonds1

About (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione

(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione (PubChem CID 123203534) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione.

Molecular Properties

Compound Name(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione
PubChem CID123203534
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione
SMILESCC/C=C1/CCO/C(=C2/CC(C)CCC=N2)C1=S
InChIInChI=1S/C15H21NOS/c1-3-5-12-7-9-17-14(15(12)18)13-10-11(2)6-4-8-16-13/h5,8,11H,3-4,6-7,9-10H2,1-2H3/b12-5-,14-13-
InChIKeyXKQRHJCXSSLAOM-FLNLLXCPSA-N
XLogP4.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione with MolForge

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Related Compounds

(2E,3Z)-2-ethylidene-3-propylideneoxolane
CID 142121655
(2Z,3Z)-3-(methylsulfanylmethylidene)-2-propylideneoxolane
CID 142123041
(3Z)-1-methyl-3-propylidenecyclopentane
CID 144536317
4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 4558276
3-methyl-4,5-dihydro-3H-pyridine-2-thione
CID 57250927
bis(but-2-ene);1-methyl-3-propylidenecyclopentane
CID 173439667
(3R,6E)-3-methyl-6-propylidenecyclohexene-1-carbaldehyde
CID 101236983
(6E)-3-methyl-6-propylidenecyclohexene-1-carbaldehyde
CID 10442023
(2E,3Z)-6-methyl-2-prop-2-enylidene-3-propylideneoxepane
CID 143166519
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
(3E)-3-propylideneoxan-2-one
CID 13398830
2,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 12575563

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione?
The IUPAC name of (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione (CID 123203534) is (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione.
What is the SMILES notation for (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione?
The canonical SMILES for (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione is CC/C=C1/CCO/C(=C2/CC(C)CCC=N2)C1=S.
What is the InChIKey of (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione?
The InChIKey is XKQRHJCXSSLAOM-FLNLLXCPSA-N. The full InChI is InChI=1S/C15H21NOS/c1-3-5-12-7-9-17-14(15(12)18)13-10-11(2)6-4-8-16-13/h5,8,11H,3-4,6-7,9-10H2,1-2H3/b12-5-,14-13-.
What are the key properties of (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione?
(2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione has a molecular weight of 263.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(4-methyl-3,4,5,6-tetrahydroazepin-2-ylidene)-4-propylideneoxane-3-thione is sourced from PubChem (CID 123203534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).