1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea

C14H11BrF2N4OS — CID 2957442

IUPAC1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N4OS/c15-8-1-4-10(5-2-8)18-13(22)20-21-14(23)19-12-6-3-9(16)7-11(12)17/h1-7H,(H2,18,20,22)(H2,19,21,23)
InChIKeyBRAMZAYQCSXTCV-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.75
Rot. Bonds2

About 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea

1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea (PubChem CID 2957442) has the molecular formula C14H11BrF2N4OS and a molecular weight of 401.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
PubChem CID2957442
Molecular FormulaC14H11BrF2N4OS
Molecular Weight401.24 g/mol
Exact Mass399.98
IUPAC Name1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N4OS/c15-8-1-4-10(5-2-8)18-13(22)20-21-14(23)19-12-6-3-9(16)7-11(12)17/h1-7H,(H2,18,20,22)(H2,19,21,23)
InChIKeyBRAMZAYQCSXTCV-UHFFFAOYSA-N
XLogP3.75
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-N'-phenylurea
CID 897521
4-(4-Bromophenyl)thiosemicarbazide
CID 2735617
Methyl 2-{[(4-bromophenyl)amino]carbonothioyl}hydrazinecarboxylate
CID 971874
1-(4-Bromophenyl)-3-(2-fluorophenyl)urea
CID 310494
N-(4-bromophenyl)-N'-(4-fluorophenyl)thiourea
CID 681184
2-(anilinocarbothioyl)-N-phenylhydrazinecarboxamide
CID 730464
N-(4-bromo-2-fluorophenyl)-N'-phenylthiourea
CID 971690
1-(4-Bromophenyl)-3-(2-fluorophenyl)thiourea
CID 976402
N-(4-bromophenyl)-N'-(3-fluorophenyl)thiourea
CID 976575
4-(4-Bromophenyl)-5-thioxo-1,2,4-triazolidin-3-one
CID 62897105
2-{[(4-fluorophenyl)amino]carbonothioyl}-N-phenylhydrazinecarboxamide
CID 730468
2-acetyl-N-(4-bromophenyl)hydrazinecarbothioamide
CID 17372213

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea (CID 2957442) is 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea is O=C(NNC(=S)Nc1ccc(F)cc1F)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The InChIKey is BRAMZAYQCSXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N4OS/c15-8-1-4-10(5-2-8)18-13(22)20-21-14(23)19-12-6-3-9(16)7-11(12)17/h1-7H,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea has a molecular weight of 401.24 g/mol, XLogP of 3.75, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea is sourced from PubChem (CID 2957442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).