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

C11H15FN2OS — CID 10444417

IUPAC1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESCc1cccc(CNC(=S)NCCO)c1F
InChIInChI=1S/C11H15FN2OS/c1-8-3-2-4-9(10(8)12)7-14-11(16)13-5-6-15/h2-4,15H,5-7H2,1H3,(H2,13,14,16)
InChIKeyCFBRBALWOOZLTD-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.09
Rot. Bonds4

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

1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 10444417) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID10444417
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESCc1cccc(CNC(=S)NCCO)c1F
InChIInChI=1S/C11H15FN2OS/c1-8-3-2-4-9(10(8)12)7-14-11(16)13-5-6-15/h2-4,15H,5-7H2,1H3,(H2,13,14,16)
InChIKeyCFBRBALWOOZLTD-UHFFFAOYSA-N
XLogP1.09
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545
1-(2-Hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-Ethyl-3-(4-fluorobenzyl)thiourea
CID 805513
2-((2-Fluorobenzyl)Amino)Ethanol
CID 4719266
N-{[(2-hydroxyethyl)amino]carbonyl}benzenecarbothioamide
CID 2214048
1-Benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea
CID 2455813
1-[(3-Chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 9903363
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
1-(4-Fluoro-benzyl)-3-methyl-thiourea
CID 19649336
1-(3,4-Difluoro-benzyl)-3-methyl-thiourea
CID 71478479

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea (CID 10444417) is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea is Cc1cccc(CNC(=S)NCCO)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is CFBRBALWOOZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-8-3-2-4-9(10(8)12)7-14-11(16)13-5-6-15/h2-4,15H,5-7H2,1H3,(H2,13,14,16).
What are the key properties of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea?
1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 242.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 10444417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).