4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide

C17H19FN2S — CID 43658611

IUPAC4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C17H19FN2S/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H3,19,20)
InChIKeyORGJMKMHGFYGNZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.56
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide

4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide (PubChem CID 43658611) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
PubChem CID43658611
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C17H19FN2S/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H3,19,20)
InChIKeyORGJMKMHGFYGNZ-UHFFFAOYSA-N
XLogP4.56
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.56
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-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 104603206
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523
3-methoxy-4-methoxysulfanylbenzenecarboximidamide
CID 142082894
4-(4-tert-butylpiperazin-1-yl)-3-fluorobenzenecarboximidamide
CID 61433267
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide
CID 166770354
3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749961

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide (CID 43658611) is 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The InChIKey is ORGJMKMHGFYGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H3,19,20).
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide?
4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide has a molecular weight of 302.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43658611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).