4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide

C9H9BrN6OS — CID 137000762

IUPAC4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILESCn1nnnc1Sc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C9H9BrN6OS/c1-16-9(12-14-15-16)18-7-4-5(10)2-3-6(7)8(11)13-17/h2-4,17H,1H3,(H2,11,13)
InChIKeyKUYKJZWRWFGMOY-UHFFFAOYSA-N
MW329.18 g/mol
LogP1.22
Rot. Bonds3

About 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide

4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (PubChem CID 137000762) has the molecular formula C9H9BrN6OS and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
PubChem CID137000762
Molecular FormulaC9H9BrN6OS
Molecular Weight329.18 g/mol
Exact Mass327.97
IUPAC Name4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILESCn1nnnc1Sc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C9H9BrN6OS/c1-16-9(12-14-15-16)18-7-4-5(10)2-3-6(7)8(11)13-17/h2-4,17H,1H3,(H2,11,13)
InChIKeyKUYKJZWRWFGMOY-UHFFFAOYSA-N
XLogP1.22
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
N'-hydroxy-5-methyl-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 136689001
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971678
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanol
CID 82973772
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63819603
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
CID 114905123
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
4-bromo-2-(2,5-dichlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114905058
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine
CID 106949934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (CID 137000762) is 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is Cn1nnnc1Sc1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The InChIKey is KUYKJZWRWFGMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6OS/c1-16-9(12-14-15-16)18-7-4-5(10)2-3-6(7)8(11)13-17/h2-4,17H,1H3,(H2,11,13).
What are the key properties of 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide has a molecular weight of 329.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 137000762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).