5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide

C16H17BrN2S — CID 114893597

IUPAC5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C16H17BrN2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,1-2H3,(H3,18,19)
InChIKeyYATPMBYCECJNMS-UHFFFAOYSA-N
MW349.30 g/mol
LogP5.01
Rot. Bonds4

About 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide

5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide (PubChem CID 114893597) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
PubChem CID114893597
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C16H17BrN2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,1-2H3,(H3,18,19)
InChIKeyYATPMBYCECJNMS-UHFFFAOYSA-N
XLogP5.01
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 55.01
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

5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 114893594
5-bromo-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 114893614
4-bromo-2-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 114905157
5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114893629
4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
CID 114905215
5-bromo-2-(2-methyl-5-propan-2-ylphenoxy)benzenecarboximidamide
CID 114893289
5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 114893666
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922788
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
CID 114893602
2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 63818081
5-fluoro-2-naphthalen-2-ylsulfanylbenzenecarboximidamide
CID 63669702
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide (CID 114893597) is 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(C)C)cc1.
What is the InChIKey of 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is YATPMBYCECJNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)16(18)19/h3-10H,1-2H3,(H3,18,19).
What are the key properties of 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide?
5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 349.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 114893597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).