3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C18H16BrN3OS — CID 4118039

IUPAC3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)N(Cc1ccccn1)Cc1ccco1
InChIInChI=1S/C18H16BrN3OS/c19-14-6-8-15(9-7-14)21-18(24)22(13-17-5-3-11-23-17)12-16-4-1-2-10-20-16/h1-11H,12-13H2,(H,21,24)
InChIKeyNCLIGWRHLRMLJF-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.84
Rot. Bonds5

About 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4118039) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4118039
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)N(Cc1ccccn1)Cc1ccco1
InChIInChI=1S/C18H16BrN3OS/c19-14-6-8-15(9-7-14)21-18(24)22(13-17-5-3-11-23-17)12-16-4-1-2-10-20-16/h1-11H,12-13H2,(H,21,24)
InChIKeyNCLIGWRHLRMLJF-UHFFFAOYSA-N
XLogP4.84
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387836
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084805
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597112
3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597063
5-bromo-2-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084721
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 22778374
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23789776
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084809
N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 4085276
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
3-bromo-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084699

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4118039) is 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is S=C(Nc1ccc(Br)cc1)N(Cc1ccccn1)Cc1ccco1.
What is the InChIKey of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is NCLIGWRHLRMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c19-14-6-8-15(9-7-14)21-18(24)22(13-17-5-3-11-23-17)12-16-4-1-2-10-20-16/h1-11H,12-13H2,(H,21,24).
What are the key properties of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 402.32 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4118039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).