1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea

C14H12BrF2N3OS — CID 24741150

IUPAC1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(CNC(=S)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrF2N3OS/c15-10-3-6-12(18-8-10)20-14(22)19-7-9-1-4-11(5-2-9)21-13(16)17/h1-6,8,13H,7H2,(H2,18,19,20,22)
InChIKeyMRAVXCUPIGYUCF-UHFFFAOYSA-N
MW388.24 g/mol
LogP3.93
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (PubChem CID 24741150) has the molecular formula C14H12BrF2N3OS and a molecular weight of 388.24 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
PubChem CID24741150
Molecular FormulaC14H12BrF2N3OS
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(CNC(=S)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrF2N3OS/c15-10-3-6-12(18-8-10)20-14(22)19-7-9-1-4-11(5-2-9)21-13(16)17/h1-6,8,13H,7H2,(H2,18,19,20,22)
InChIKeyMRAVXCUPIGYUCF-UHFFFAOYSA-N
XLogP3.93
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.93
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

1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 14774199
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridin-2-amine
CID 61373209
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867750
1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
CID 3002941
N-(5-bromo-2-pyridinyl)-1-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 55931379
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (CID 24741150) is 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is FC(F)Oc1ccc(CNC(=S)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The InChIKey is MRAVXCUPIGYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3OS/c15-10-3-6-12(18-8-10)20-14(22)19-7-9-1-4-11(5-2-9)21-13(16)17/h1-6,8,13H,7H2,(H2,18,19,20,22).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 388.24 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 24741150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).