3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol

C12H25NS — CID 123747289

IUPAC3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol
SMILESCCC(C)=CC(CC)N(C)CCCS
InChIInChI=1S/C12H25NS/c1-5-11(3)10-12(6-2)13(4)8-7-9-14/h10,12,14H,5-9H2,1-4H3
InChIKeyUSIFVOSZKRBYEP-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.37
Rot. Bonds7

About 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol

3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol (PubChem CID 123747289) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol
PubChem CID123747289
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol
SMILESCCC(C)=CC(CC)N(C)CCCS
InChIInChI=1S/C12H25NS/c1-5-11(3)10-12(6-2)13(4)8-7-9-14/h10,12,14H,5-9H2,1-4H3
InChIKeyUSIFVOSZKRBYEP-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,2,2,5,5-Pentamethylpyrrol-3-yl)methanethiol
CID 90212746
E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016
2-[2-(Diethylamino)ethylidene]pentane-1-thiol
CID 123700740
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol
CID 126624374
(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol
CID 137390901
(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
CID 144711889
1-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)ethanethiol
CID 156040939
1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol
CID 163878438
1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol
CID 167040023
5-methyl-4-(2-methylbut-1-enylsulfanyl)-1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 170635423
(Z)-2-[hept-4-en-3-yl(methyl)amino]ethenethiol
CID 173815080
(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
CID 117205535

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol?
The IUPAC name of 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol (CID 123747289) is 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol.
What is the SMILES notation for 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol?
The canonical SMILES for 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol is CCC(C)=CC(CC)N(C)CCCS.
What is the InChIKey of 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol?
The InChIKey is USIFVOSZKRBYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-11(3)10-12(6-2)13(4)8-7-9-14/h10,12,14H,5-9H2,1-4H3.
What are the key properties of 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol?
3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol has a molecular weight of 215.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol is sourced from PubChem (CID 123747289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).