4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol

C11H11F3N2S — CID 123677809

IUPAC4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol
SMILES[H]/N=C/C(/C=N/C)c1ccc(S)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2S/c1-16-6-8(5-15)7-2-3-10(17)9(4-7)11(12,13)14/h2-6,8,15,17H,1H3/b15-5+,16-6+
InChIKeyJOKOIUBUUZFZAE-IAGONARPSA-N
MW260.28 g/mol
LogP3.43
Rot. Bonds3

About 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol

4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol (PubChem CID 123677809) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol
PubChem CID123677809
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol
SMILES[H]/N=C/C(/C=N/C)c1ccc(S)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2S/c1-16-6-8(5-15)7-2-3-10(17)9(4-7)11(12,13)14/h2-6,8,15,17H,1H3/b15-5+,16-6+
InChIKeyJOKOIUBUUZFZAE-IAGONARPSA-N
XLogP3.43
TPSA36.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide
CID 123468932
1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-methylmethanimine
CID 142918482
2-bromo-2-[4-(trifluoromethyl)phenyl]ethanimine
CID 142156954
N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
CID 123202614
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
2,5-di(propan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 88933481
ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline
CID 166546448
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
2-ethyl-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 156849362
N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
CID 123210783
1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene
CID 22945680

Frequently Asked Questions

What is the IUPAC name of 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol?
The IUPAC name of 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol (CID 123677809) is 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol?
The canonical SMILES for 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol is [H]/N=C/C(/C=N/C)c1ccc(S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol?
The InChIKey is JOKOIUBUUZFZAE-IAGONARPSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-16-6-8(5-15)7-2-3-10(17)9(4-7)11(12,13)14/h2-6,8,15,17H,1H3/b15-5+,16-6+.
What are the key properties of 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol?
4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol has a molecular weight of 260.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-imino-3-methyliminopropan-2-yl)-2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 123677809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).