5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol

C14H23NS — CID 143727507

IUPAC5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol
SMILESC/C=C\C1=C(/C=C\CC)CCCN(C)C1S
InChIInChI=1S/C14H23NS/c1-4-6-9-12-10-7-11-15(3)14(16)13(12)8-5-2/h5-6,8-9,14,16H,4,7,10-11H2,1-3H3/b8-5-,9-6-
InChIKeyAXFSATBRLDLJRW-VVRUXRSYSA-N
MW237.41 g/mol
LogP3.81
Rot. Bonds3

About 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol

5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol (PubChem CID 143727507) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol.

Molecular Properties

Compound Name5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol
PubChem CID143727507
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol
SMILESC/C=C\C1=C(/C=C\CC)CCCN(C)C1S
InChIInChI=1S/C14H23NS/c1-4-6-9-12-10-7-11-15(3)14(16)13(12)8-5-2/h5-6,8-9,14,16H,4,7,10-11H2,1-3H3/b8-5-,9-6-
InChIKeyAXFSATBRLDLJRW-VVRUXRSYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol with MolForge

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Related Compounds

E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016
1,5-Dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine
CID 91336268
3-Methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 123246669
2-[2-(Diethylamino)ethylidene]pentane-1-thiol
CID 123700740
4-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-2-yl]-1-propyl-3,6-dihydro-2H-pyridine
CID 126494315
[4-(Piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
CID 130461056
3-methyl-1-propan-2-yl-7-propan-2-ylidene-3,4-dihydro-2H-azepine-4-thiol
CID 132096193
(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol
CID 135225424
(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol
CID 137390901
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine
CID 139362585
1-(Cyclohexa-1,3-dien-1-ylmethyl)pyrrolidine-3-thiol
CID 141914315
5,6-Bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine
CID 142113291

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol?
The IUPAC name of 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol (CID 143727507) is 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol.
What is the SMILES notation for 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol?
The canonical SMILES for 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol is C/C=C\C1=C(/C=C\CC)CCCN(C)C1S.
What is the InChIKey of 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol?
The InChIKey is AXFSATBRLDLJRW-VVRUXRSYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-6-9-12-10-7-11-15(3)14(16)13(12)8-5-2/h5-6,8-9,14,16H,4,7,10-11H2,1-3H3/b8-5-,9-6-.
What are the key properties of 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol?
5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol has a molecular weight of 237.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol is sourced from PubChem (CID 143727507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).