4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide

C14H13BrN2OS — CID 54933782

IUPAC4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2OS/c1-9-8-10(14(16)17-18)2-7-13(9)19-12-5-3-11(15)4-6-12/h2-8,18H,1H3,(H2,16,17)
InChIKeyPKHXPTHMGNAJTA-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.00
Rot. Bonds3

About 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide

4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 54933782) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID54933782
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2OS/c1-9-8-10(14(16)17-18)2-7-13(9)19-12-5-3-11(15)4-6-12/h2-8,18H,1H3,(H2,16,17)
InChIKeyPKHXPTHMGNAJTA-UHFFFAOYSA-N
XLogP4.00
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
4-(4-bromo-2-methylphenyl)sulfanylphenol
CID 91877655
4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
CID 76999831
1,2-bis[(4-bromophenyl)sulfanyl]-4,5-dimethylbenzene
CID 58715679
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
3-fluoro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 61244530
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536968
4-bromo-1-(4-methoxyphenyl)sulfanyl-2-methylbenzene
CID 91877415
4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
1-bromo-4-(2-methylphenyl)sulfanylbenzene;ethane
CID 143619217

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide (CID 54933782) is 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is PKHXPTHMGNAJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-8-10(14(16)17-18)2-7-13(9)19-12-5-3-11(15)4-6-12/h2-8,18H,1H3,(H2,16,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide?
4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 337.24 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 54933782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).