1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C13H17FN2OS — CID 19687244

IUPAC1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(F)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C13H17FN2OS/c1-9-4-5-11(14)12(7-9)16-13(18)15-8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,18)
InChIKeyXIUWIWWWHPQVNY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.60
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19687244) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19687244
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(F)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C13H17FN2OS/c1-9-4-5-11(14)12(7-9)16-13(18)15-8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,18)
InChIKeyXIUWIWWWHPQVNY-UHFFFAOYSA-N
XLogP2.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 19687244) is 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(F)c(NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is XIUWIWWWHPQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9-4-5-11(14)12(7-9)16-13(18)15-8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 268.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).