3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide

C12H15BrN2OS — CID 107749969

IUPAC3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOC2C)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15)
InChIKeyNQNUJQHSUOFGLQ-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide

3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide (PubChem CID 107749969) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
PubChem CID107749969
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOC2C)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15)
InChIKeyNQNUJQHSUOFGLQ-UHFFFAOYSA-N
XLogP3.00
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide (CID 107749969) is 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(SC2CCOC2C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The InChIKey is NQNUJQHSUOFGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15).
What are the key properties of 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide has a molecular weight of 315.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 107749969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).