(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane

C14H26BrNS — CID 171086406

IUPAC(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
SMILESC=C(Br)/C=C(\C=C/C)CNSC(C)(C)C.CC
InChIInChI=1S/C12H20BrNS.C2H6/c1-6-7-11(8-10(2)13)9-14-15-12(3,4)5;1-2/h6-8,14H,2,9H2,1,3-5H3;1-2H3/b7-6-,11-8+;
InChIKeyMIBBBTUYPBVKCO-DWROGWBBSA-N
MW320.34 g/mol
LogP5.46
Rot. Bonds5

About (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane

(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane (PubChem CID 171086406) has the molecular formula C14H26BrNS and a molecular weight of 320.34 g/mol. Its IUPAC name is (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane.

Molecular Properties

Compound Name(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
PubChem CID171086406
Molecular FormulaC14H26BrNS
Molecular Weight320.34 g/mol
Exact Mass319.10
IUPAC Name(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
SMILESC=C(Br)/C=C(\C=C/C)CNSC(C)(C)C.CC
InChIInChI=1S/C12H20BrNS.C2H6/c1-6-7-11(8-10(2)13)9-14-15-12(3,4)5;1-2/h6-8,14H,2,9H2,1,3-5H3;1-2H3/b7-6-,11-8+;
InChIKeyMIBBBTUYPBVKCO-DWROGWBBSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-2-bromopenta-1,3-diene
CID 89363869
(3E,5Z)-2,4-dibromohepta-1,3,5-triene
CID 156818612
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane
CID 170619211
(2E,5Z)-2-bromo-N-ethyl-4-methylidenehepta-2,5-dien-1-amine
CID 155442209
6-ethyl-2-methyl-4-methylidenenona-1,5,7-triene
CID 123708216
ethane;ethene;(2Z,4Z)-3-ethylhexa-2,4-diene
CID 144709527
2-bromo-5-methylidenehepta-1,3-diene
CID 123950056
(Z,2E)-2-ethylidenepent-3-en-1-ol;methanol
CID 144920748
(2Z)-3-bromo-N,4-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 90142129
(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
CID 134232876
5-bromo-4-ethyl-6-methylidenenona-2,4,7-triene
CID 123219391

Frequently Asked Questions

What is the IUPAC name of (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The IUPAC name of (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane (CID 171086406) is (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane.
What is the SMILES notation for (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The canonical SMILES for (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane is C=C(Br)/C=C(\C=C/C)CNSC(C)(C)C.CC.
What is the InChIKey of (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The InChIKey is MIBBBTUYPBVKCO-DWROGWBBSA-N. The full InChI is InChI=1S/C12H20BrNS.C2H6/c1-6-7-11(8-10(2)13)9-14-15-12(3,4)5;1-2/h6-8,14H,2,9H2,1,3-5H3;1-2H3/b7-6-,11-8+;.
What are the key properties of (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane has a molecular weight of 320.34 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane is sourced from PubChem (CID 171086406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).