4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide

C13H10BrClN2OS — CID 76999831

IUPAC4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2OS/c14-9-2-1-3-10(7-9)19-12-5-4-8(6-11(12)15)13(16)17-18/h1-7,18H,(H2,16,17)
InChIKeyIKCCNORVFJPKMX-UHFFFAOYSA-N
MW357.66 g/mol
LogP4.35
Rot. Bonds3

About 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide

4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 76999831) has the molecular formula C13H10BrClN2OS and a molecular weight of 357.66 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID76999831
Molecular FormulaC13H10BrClN2OS
Molecular Weight357.66 g/mol
Exact Mass355.94
IUPAC Name4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2OS/c14-9-2-1-3-10(7-9)19-12-5-4-8(6-11(12)15)13(16)17-18/h1-7,18H,(H2,16,17)
InChIKeyIKCCNORVFJPKMX-UHFFFAOYSA-N
XLogP4.35
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 54.35
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

3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
(1S)-1-[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]ethanol
CID 78951361
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
5-bromo-2-(2-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114893506
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933782
3-fluoro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 61244530
3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76984490
5-chloro-2-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 55101609
2-bromo-6-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114884313
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide (CID 76999831) is 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(Sc2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is IKCCNORVFJPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2OS/c14-9-2-1-3-10(7-9)19-12-5-4-8(6-11(12)15)13(16)17-18/h1-7,18H,(H2,16,17).
What are the key properties of 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide?
4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 357.66 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76999831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).