3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide

C12H17FN2S — CID 28982281

IUPAC3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCC(C)C)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15)
InChIKeyHNMFPYHIDUAKSG-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.00
Rot. Bonds5

About 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide

3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 28982281) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
PubChem CID28982281
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCC(C)C)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15)
InChIKeyHNMFPYHIDUAKSG-UHFFFAOYSA-N
XLogP3.00
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-4-Methylbenzenecarboximidamide
CID 2737377
Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1)
CID 16667439
2-Fluoro-4-methylbenzene-1-carboximidamide hydrochloride
CID 155971038
4-(Methylsulfonylmethyl)benzenecarboximidamide
CID 44394302
2,3-Difluoro-4-(3-fluorononyl)benzenecarboximidamide
CID 19745656
2,3-Difluoro-4-heptylbenzenecarboximidamide
CID 19763017
2-Fluoro-4-methylbenzene-1-carboximidamide
CID 20631527
(4-Carbamimidoylphenyl)methyl thiohypofluorite
CID 54319480
4-(Fluoromethyl)benzenecarboximidamide
CID 54562036
2-[4-(3-Fluoro-4-methylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]ethanimidamide
CID 58057482
2,3-Difluoro-4-propan-2-ylbenzenecarboximidamide
CID 58290292
2,5-Difluoro-4-methylbenzene-1-carboximidamide
CID 68318540

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (CID 28982281) is 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSCC(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is HNMFPYHIDUAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15).
What are the key properties of 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 240.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 28982281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).