ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine

C18H30N2S — CID 178091308

IUPACethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
SMILESC=C/C(CCN(C)CC)=C1/C(SC)=CC=C/C1=N\C.CC
InChIInChI=1S/C16H24N2S.C2H6/c1-6-13(11-12-18(4)7-2)16-14(17-3)9-8-10-15(16)19-5;1-2/h6,8-10H,1,7,11-12H2,2-5H3;1-2H3/b16-13-,17-14+;
InChIKeyXDVRXXKXIXEXLI-UMIBXBSDSA-N
MW306.52 g/mol
LogP4.72
Rot. Bonds6

About ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine

ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine (PubChem CID 178091308) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine.

Molecular Properties

Compound Nameethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
PubChem CID178091308
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Nameethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
SMILESC=C/C(CCN(C)CC)=C1/C(SC)=CC=C/C1=N\C.CC
InChIInChI=1S/C16H24N2S.C2H6/c1-6-13(11-12-18(4)7-2)16-14(17-3)9-8-10-15(16)19-5;1-2/h6,8-10H,1,7,11-12H2,2-5H3;1-2H3/b16-13-,17-14+;
InChIKeyXDVRXXKXIXEXLI-UMIBXBSDSA-N
XLogP4.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-N-methyl-4-methylidene-2-N-[(Z)-2-methylidene-3-methylsulfanylpent-3-enyl]hept-5-ene-2,3-diimine
CID 117829412
[4-[2-(2-Butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 154478479
2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
CID 142047902
5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 159577909
1-methyl-5-(4-methylsulfanyl-2H-pyrrol-5-yl)-3,6-dihydro-2H-pyridine
CID 159732644
(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
CID 178091309

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine?
The IUPAC name of ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine (CID 178091308) is ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine.
What is the SMILES notation for ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine?
The canonical SMILES for ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine is C=C/C(CCN(C)CC)=C1/C(SC)=CC=C/C1=N\C.CC.
What is the InChIKey of ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine?
The InChIKey is XDVRXXKXIXEXLI-UMIBXBSDSA-N. The full InChI is InChI=1S/C16H24N2S.C2H6/c1-6-13(11-12-18(4)7-2)16-14(17-3)9-8-10-15(16)19-5;1-2/h6,8-10H,1,7,11-12H2,2-5H3;1-2H3/b16-13-,17-14+;.
What are the key properties of ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine?
ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine has a molecular weight of 306.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine is sourced from PubChem (CID 178091308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).