1-(4-bromobenzenecarbothioyl)-3-phenylurea

C14H11BrN2OS — CID 5007969

IUPAC1-(4-bromobenzenecarbothioyl)-3-phenylurea
SMILESO=C(NC(=S)c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C14H11BrN2OS/c15-11-8-6-10(7-9-11)13(19)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18,19)
InChIKeySTCAQURXCSGCNU-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.95
Rot. Bonds2

About 1-(4-bromobenzenecarbothioyl)-3-phenylurea

1-(4-bromobenzenecarbothioyl)-3-phenylurea (PubChem CID 5007969) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(4-bromobenzenecarbothioyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-bromobenzenecarbothioyl)-3-phenylurea
PubChem CID5007969
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name1-(4-bromobenzenecarbothioyl)-3-phenylurea
SMILESO=C(NC(=S)c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C14H11BrN2OS/c15-11-8-6-10(7-9-11)13(19)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18,19)
InChIKeySTCAQURXCSGCNU-UHFFFAOYSA-N
XLogP3.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenecarbonothioyl)-3-(4-fluorophenyl)urea
CID 972849
(4-bromobenzenecarbothioyl)carbamic acid
CID 174856850
copper;bis(4-bromobenzoate);1,3-diphenylthiourea
CID 173358818
N-[2-(4-bromoanilino)-2-oxoethyl]-4-(phenylcarbamoylamino)benzamide
CID 55960943
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
N-[(4-bromophenyl)carbamoyl]naphthalene-2-carboxamide
CID 980589
1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
2-(4-bromophenyl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24569774
(4Z)-4-(4-bromophenyl)-4-(phenylcarbamoylhydrazinylidene)butanoic acid
CID 9241838
[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
CID 57108226
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzenecarbothioyl)-3-phenylurea?
The IUPAC name of 1-(4-bromobenzenecarbothioyl)-3-phenylurea (CID 5007969) is 1-(4-bromobenzenecarbothioyl)-3-phenylurea.
What is the SMILES notation for 1-(4-bromobenzenecarbothioyl)-3-phenylurea?
The canonical SMILES for 1-(4-bromobenzenecarbothioyl)-3-phenylurea is O=C(NC(=S)c1ccc(Br)cc1)Nc1ccccc1.
What is the InChIKey of 1-(4-bromobenzenecarbothioyl)-3-phenylurea?
The InChIKey is STCAQURXCSGCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-11-8-6-10(7-9-11)13(19)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18,19).
What are the key properties of 1-(4-bromobenzenecarbothioyl)-3-phenylurea?
1-(4-bromobenzenecarbothioyl)-3-phenylurea has a molecular weight of 335.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzenecarbothioyl)-3-phenylurea is sourced from PubChem (CID 5007969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).