(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene

C30H50FN3S — CID 142890312

IUPAC(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene
SMILESC=CC(C)F.C=NN(C)C/C(C)=C/C.CCCCSNC1[C@@H]2CC[C@H]1Cc1ccc(CC)cc1C2
InChIInChI=1S/C19H29NS.C7H14N2.C4H7F/c1-3-5-10-21-20-19-16-8-9-17(19)13-18-11-14(4-2)6-7-15(18)12-16;1-5-7(2)6-9(4)8-3;1-3-4(2)5/h6-7,11,16-17,19-20H,3-5,8-10,12-13H2,1-2H3;5H,3,6H2,1-2,4H3;3-4H,1H2,2H3/b;7-5+;/t16-,17+,19?;;/m0../s1
InChIKeyWOSDGOIPWGWQKM-BWRHNTCQSA-N
MW503.82 g/mol
LogP7.81
Rot. Bonds10

About (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene

(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene (PubChem CID 142890312) has the molecular formula C30H50FN3S and a molecular weight of 503.82 g/mol. Its IUPAC name is (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene.

Molecular Properties

Compound Name(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene
PubChem CID142890312
Molecular FormulaC30H50FN3S
Molecular Weight503.82 g/mol
Exact Mass503.37
IUPAC Name(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene
SMILESC=CC(C)F.C=NN(C)C/C(C)=C/C.CCCCSNC1[C@@H]2CC[C@H]1Cc1ccc(CC)cc1C2
InChIInChI=1S/C19H29NS.C7H14N2.C4H7F/c1-3-5-10-21-20-19-16-8-9-17(19)13-18-11-14(4-2)6-7-15(18)12-16;1-5-7(2)6-9(4)8-3;1-3-4(2)5/h6-7,11,16-17,19-20H,3-5,8-10,12-13H2,1-2H3;5H,3,6H2,1-2,4H3;3-4H,1H2,2H3/b;7-5+;/t16-,17+,19?;;/m0../s1
InChIKeyWOSDGOIPWGWQKM-BWRHNTCQSA-N
XLogP7.81
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene?
The IUPAC name of (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene (CID 142890312) is (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene.
What is the SMILES notation for (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene?
The canonical SMILES for (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene is C=CC(C)F.C=NN(C)C/C(C)=C/C.CCCCSNC1[C@@H]2CC[C@H]1Cc1ccc(CC)cc1C2.
What is the InChIKey of (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene?
The InChIKey is WOSDGOIPWGWQKM-BWRHNTCQSA-N. The full InChI is InChI=1S/C19H29NS.C7H14N2.C4H7F/c1-3-5-10-21-20-19-16-8-9-17(19)13-18-11-14(4-2)6-7-15(18)12-16;1-5-7(2)6-9(4)8-3;1-3-4(2)5/h6-7,11,16-17,19-20H,3-5,8-10,12-13H2,1-2H3;5H,3,6H2,1-2,4H3;3-4H,1H2,2H3/b;7-5+;/t16-,17+,19?;;/m0../s1.
What are the key properties of (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene?
(1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene has a molecular weight of 503.82 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-N-butylsulfanyl-5-ethyltricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine;(E)-N,2-dimethyl-N-(methylideneamino)but-2-en-1-amine;3-fluorobut-1-ene is sourced from PubChem (CID 142890312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).