(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea

C7H7BrN2OS — CID 142666831

IUPAC(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C(=S)C=CC=C1Br
InChIInChI=1S/C7H7BrN2OS/c8-4-2-1-3-5(12)6(4)10-7(9)11/h1-3,6H,(H3,9,10,11)
InChIKeyIWGJOKQHHHAEPC-UHFFFAOYSA-N
MW247.12 g/mol
LogP1.24
Rot. Bonds1

About (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea

(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (PubChem CID 142666831) has the molecular formula C7H7BrN2OS and a molecular weight of 247.12 g/mol. Its IUPAC name is (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
PubChem CID142666831
Molecular FormulaC7H7BrN2OS
Molecular Weight247.12 g/mol
Exact Mass245.95
IUPAC Name(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C(=S)C=CC=C1Br
InChIInChI=1S/C7H7BrN2OS/c8-4-2-1-3-5(12)6(4)10-7(9)11/h1-3,6H,(H3,9,10,11)
InChIKeyIWGJOKQHHHAEPC-UHFFFAOYSA-N
XLogP1.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666843
(3-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666848
(3-Chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666829
(3-Bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666842

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (CID 142666831) is (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is NC(=O)NC1C(=S)C=CC=C1Br.
What is the InChIKey of (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The InChIKey is IWGJOKQHHHAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2OS/c8-4-2-1-3-5(12)6(4)10-7(9)11/h1-3,6H,(H3,9,10,11).
What are the key properties of (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
(2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea has a molecular weight of 247.12 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142666831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).