1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea

C11H14BrFN2OS — CID 59050755

IUPAC1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESCc1ccc(Br)c(F)c1CNC(=S)NCCO
InChIInChI=1S/C11H14BrFN2OS/c1-7-2-3-9(12)10(13)8(7)6-15-11(17)14-4-5-16/h2-3,16H,4-6H2,1H3,(H2,14,15,17)
InChIKeyNOOSEBVEQLZUAO-UHFFFAOYSA-N
MW321.22 g/mol
LogP1.85
Rot. Bonds4

About 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea

1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 59050755) has the molecular formula C11H14BrFN2OS and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID59050755
Molecular FormulaC11H14BrFN2OS
Molecular Weight321.22 g/mol
Exact Mass320.00
IUPAC Name1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESCc1ccc(Br)c(F)c1CNC(=S)NCCO
InChIInChI=1S/C11H14BrFN2OS/c1-7-2-3-9(12)10(13)8(7)6-15-11(17)14-4-5-16/h2-3,16H,4-6H2,1H3,(H2,14,15,17)
InChIKeyNOOSEBVEQLZUAO-UHFFFAOYSA-N
XLogP1.85
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea (CID 59050755) is 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea is Cc1ccc(Br)c(F)c1CNC(=S)NCCO.
What is the InChIKey of 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is NOOSEBVEQLZUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2OS/c1-7-2-3-9(12)10(13)8(7)6-15-11(17)14-4-5-16/h2-3,16H,4-6H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 321.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 59050755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).