4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide

C12H14BrNOS — CID 107027442

IUPAC4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
SMILESCC1(C)CC1NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C12H14BrNOS/c1-12(2)6-10(12)14-11(15)8-4-3-7(13)5-9(8)16/h3-5,10,16H,6H2,1-2H3,(H,14,15)
InChIKeyIUOOREULIDBPAM-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.27
Rot. Bonds2

About 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide

4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide (PubChem CID 107027442) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
PubChem CID107027442
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
SMILESCC1(C)CC1NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C12H14BrNOS/c1-12(2)6-10(12)14-11(15)8-4-3-7(13)5-9(8)16/h3-5,10,16H,6H2,1-2H3,(H,14,15)
InChIKeyIUOOREULIDBPAM-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107030768
4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
CID 107031479
4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
CID 107023881
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
CID 107025667
2-amino-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 62510402
4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65397188
4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide
CID 107031626
4-bromo-N-(2,2-dimethylcyclohexyl)-2-hydroxybenzamide
CID 79878094
4-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)benzamide
CID 104956518
5-chloro-N-(2,2-dimethylcyclopropyl)-2-fluorobenzamide
CID 61217679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide (CID 107027442) is 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide is CC1(C)CC1NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide?
The InChIKey is IUOOREULIDBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-12(2)6-10(12)14-11(15)8-4-3-7(13)5-9(8)16/h3-5,10,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide?
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide has a molecular weight of 300.22 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107027442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).