but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene

C25H45NS — CID 143703341

IUPACbut-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene
SMILESC=C(C)C.C=CCC.C=CCCCCCSC1C=CC(CC(C)N)=C(C)C1
InChIInChI=1S/C17H29NS.2C4H8/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17;1-4(2)3;1-3-4-2/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyCHYYUBITQBNLJZ-UHFFFAOYSA-N
MW391.71 g/mol
LogP8.01
Rot. Bonds10

About but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene

but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene (PubChem CID 143703341) has the molecular formula C25H45NS and a molecular weight of 391.71 g/mol. Its IUPAC name is but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene.

Molecular Properties

Compound Namebut-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene
PubChem CID143703341
Molecular FormulaC25H45NS
Molecular Weight391.71 g/mol
Exact Mass391.33
IUPAC Namebut-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene
SMILESC=C(C)C.C=CCC.C=CCCCCCSC1C=CC(CC(C)N)=C(C)C1
InChIInChI=1S/C17H29NS.2C4H8/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17;1-4(2)3;1-3-4-2/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyCHYYUBITQBNLJZ-UHFFFAOYSA-N
XLogP8.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
CID 129229105
(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol
CID 144731340
2-Methyl-4-(4-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 70974519
2-Methyl-5-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 71166153
(Z,3S)-5-methyl-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89002712
(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89096198
4-Ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine
CID 89153838
(E,3S)-4-methylidene-1-methylsulfanyloct-5-en-3-amine
CID 89292777
(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 90429877
2-Ethylsulfanylcyclohex-3-en-1-amine
CID 90863716
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
CID 134568448
(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine
CID 137432486

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene?
The IUPAC name of but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene (CID 143703341) is but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene.
What is the SMILES notation for but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene?
The canonical SMILES for but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene is C=C(C)C.C=CCC.C=CCCCCCSC1C=CC(CC(C)N)=C(C)C1.
What is the InChIKey of but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene?
The InChIKey is CHYYUBITQBNLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS.2C4H8/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17;1-4(2)3;1-3-4-2/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3;1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene?
but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene has a molecular weight of 391.71 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine;2-methylprop-1-ene is sourced from PubChem (CID 143703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).