2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate

C10H11BrN2O3S — CID 107034137

IUPAC2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C10H11BrN2O3S/c11-6-1-2-7(8(17)5-6)9(14)13-3-4-16-10(12)15/h1-2,5,17H,3-4H2,(H2,12,15)(H,13,14)
InChIKeyZIXNARSCZAMFBF-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.56
Rot. Bonds4

About 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate

2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate (PubChem CID 107034137) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
PubChem CID107034137
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C10H11BrN2O3S/c11-6-1-2-7(8(17)5-6)9(14)13-3-4-16-10(12)15/h1-2,5,17H,3-4H2,(H2,12,15)(H,13,14)
InChIKeyZIXNARSCZAMFBF-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-fluorobenzoyl)amino]ethyl carbamate
CID 83204466
2-[(2-amino-5-bromobenzoyl)amino]ethyl carbamate
CID 83203569
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
2-[(2-chloro-5-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034131
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
CID 106212646
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043
2-methoxyethyl 4-bromo-2-sulfanylbenzoate
CID 107018497
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide
CID 107021702
2-[(2-fluoro-4-methylbenzoyl)amino]ethyl carbamate
CID 83210328
4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 107034780

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate?
The IUPAC name of 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate (CID 107034137) is 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate is NC(=O)OCCNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate?
The InChIKey is ZIXNARSCZAMFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/c11-6-1-2-7(8(17)5-6)9(14)13-3-4-16-10(12)15/h1-2,5,17H,3-4H2,(H2,12,15)(H,13,14).
What are the key properties of 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate?
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate has a molecular weight of 319.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate is sourced from PubChem (CID 107034137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).