1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea

C21H25FN2O2S — CID 5045871

IUPAC1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cc(C)ccc1NC(=S)N(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C21H25FN2O2S/c1-15-8-9-19(20(11-15)25-2)23-21(27)24(14-18-7-4-10-26-18)13-16-5-3-6-17(22)12-16/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3,(H,23,27)
InChIKeyJUTRLYCWEOLOSJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.52
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea

1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 5045871) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID5045871
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cc(C)ccc1NC(=S)N(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C21H25FN2O2S/c1-15-8-9-19(20(11-15)25-2)23-21(27)24(14-18-7-4-10-26-18)13-16-5-3-6-17(22)12-16/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3,(H,23,27)
InChIKeyJUTRLYCWEOLOSJ-UHFFFAOYSA-N
XLogP4.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.52
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-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (CID 5045871) is 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is COc1cc(C)ccc1NC(=S)N(Cc1cccc(F)c1)CC1CCCO1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JUTRLYCWEOLOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15-8-9-19(20(11-15)25-2)23-21(27)24(14-18-7-4-10-26-18)13-16-5-3-6-17(22)12-16/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3,(H,23,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 388.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5045871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).