1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

C21H17BrN2OS2 — CID 19712984

IUPAC1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2OS2/c22-16-8-6-15(7-9-16)20(25)14-27-19-12-10-18(11-13-19)24-21(26)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,26)
InChIKeyOUJBJWDIXZIJJW-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.23
Rot. Bonds6

About 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (PubChem CID 19712984) has the molecular formula C21H17BrN2OS2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
PubChem CID19712984
Molecular FormulaC21H17BrN2OS2
Molecular Weight457.42 g/mol
Exact Mass456.00
IUPAC Name1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2OS2/c22-16-8-6-15(7-9-16)20(25)14-27-19-12-10-18(11-13-19)24-21(26)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,26)
InChIKeyOUJBJWDIXZIJJW-UHFFFAOYSA-N
XLogP6.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22781193
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19300075
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784697
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712821
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
copper;bis(4-bromobenzoate);1,3-diphenylthiourea
CID 173358818
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221
N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712782
N-[4-[2-(4-methylphenyl)sulfanylacetyl]phenyl]-2-phenylacetamide
CID 6421543
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (CID 19712984) is 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is O=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The InChIKey is OUJBJWDIXZIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2OS2/c22-16-8-6-15(7-9-16)20(25)14-27-19-12-10-18(11-13-19)24-21(26)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,26).
What are the key properties of 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea has a molecular weight of 457.42 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 19712984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).