2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol

C12H20FNS — CID 142354551

IUPAC2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
SMILESCC1=CC=C(N(C)CCC(C)(F)S)CC1
InChIInChI=1S/C12H20FNS/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15/h4,6,15H,5,7-9H2,1-3H3
InChIKeyKWNKSUSHRARSTF-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol

2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol (PubChem CID 142354551) has the molecular formula C12H20FNS and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol.

Molecular Properties

Compound Name2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
PubChem CID142354551
Molecular FormulaC12H20FNS
Molecular Weight229.36 g/mol
Exact Mass229.13
IUPAC Name2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
SMILESCC1=CC=C(N(C)CCC(C)(F)S)CC1
InChIInChI=1S/C12H20FNS/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15/h4,6,15H,5,7-9H2,1-3H3
InChIKeyKWNKSUSHRARSTF-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol with MolForge

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Launch Full Analysis

Related Compounds

5-Fluoro-1-(3-methylbut-2-en-2-yl)-2-methylidene-3-propylpyridine
CID 129083998
ethane;N-ethyl-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 144539787
1-[(3E,5Z)-7-fluoro-5,6-dimethylocta-3,5,7-trien-3-yl]piperidine
CID 144983831
3-(3-fluoropropyl)-1-methyl-6-propan-2-yl-2H-pyridine
CID 146538057
N-ethyl-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 144539788
4,6-Dimethyl-1,3-dipropylpyridine-2-thione
CID 87663549
N-ethyl-N,4-dimethylcyclohexa-1,3-dien-1-amine
CID 123162035
(4-Methylcyclohexa-1,3-dien-1-yl)-propylazanide
CID 123337355
5-ethenyl-6-methyl-1-(5-methylhexa-1,5-dien-2-yl)-3,4-dihydro-2H-pyridine
CID 123481805
N,4-diethyl-N-methylcyclohexa-1,3-dien-1-amine
CID 123706128
2-[Ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol
CID 134399920
4-(Diethylamino)cyclohexa-1,3-diene-1-thiol
CID 138510738

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The IUPAC name of 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol (CID 142354551) is 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol.
What is the SMILES notation for 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The canonical SMILES for 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol is CC1=CC=C(N(C)CCC(C)(F)S)CC1.
What is the InChIKey of 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The InChIKey is KWNKSUSHRARSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNS/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15/h4,6,15H,5,7-9H2,1-3H3.
What are the key properties of 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol has a molecular weight of 229.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol is sourced from PubChem (CID 142354551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).