1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea

C13H12BrFN4S — CID 22615137

IUPAC1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ncccc1Br)c1ncccc1F
InChIInChI=1S/C13H12BrFN4S/c1-8(11-10(15)5-3-6-16-11)18-13(20)19-12-9(14)4-2-7-17-12/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNORBMVJBRIMNFU-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.43
Rot. Bonds3

About 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea (PubChem CID 22615137) has the molecular formula C13H12BrFN4S and a molecular weight of 355.24 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea
PubChem CID22615137
Molecular FormulaC13H12BrFN4S
Molecular Weight355.24 g/mol
Exact Mass354.00
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ncccc1Br)c1ncccc1F
InChIInChI=1S/C13H12BrFN4S/c1-8(11-10(15)5-3-6-16-11)18-13(20)19-12-9(14)4-2-7-17-12/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNORBMVJBRIMNFU-UHFFFAOYSA-N
XLogP3.43
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.43
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-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100647125
2-bromo-N-(3-bromo-2-pyridinyl)propanamide
CID 107905388
N-(3-bromo-2-pyridinyl)-2-fluoro-6-hydroxybenzamide
CID 104929862
1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 127066890
3-bromo-N-(2-fluorophenyl)pyridin-2-amine
CID 61373543
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19703420
N-(3-bromo-2-pyridinyl)-2,4-difluoro-5-methylbenzamide
CID 112696541
5-amino-N-(3-bromo-2-pyridinyl)-2-methylpentanamide
CID 104685237
(1S)-1-(3-fluoro-2-pyridinyl)ethanamine;hydrochloride
CID 53487490
3-fluoro-N-propan-2-ylpyridin-2-amine
CID 62733783
1-(3-fluoro-2-pyridinyl)-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 99840259

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea (CID 22615137) is 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea is CC(NC(=S)Nc1ncccc1Br)c1ncccc1F.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The InChIKey is NORBMVJBRIMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4S/c1-8(11-10(15)5-3-6-16-11)18-13(20)19-12-9(14)4-2-7-17-12/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea has a molecular weight of 355.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea is sourced from PubChem (CID 22615137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).