1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea

C21H25FN2O2S — CID 4163551

IUPAC1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C21H25FN2O2S/c1-15-5-10-20(25-2)19(12-15)23-21(27)24(14-18-4-3-11-26-18)13-16-6-8-17(22)9-7-16/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,27)
InChIKeySAKZDXQINVTPAV-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.52
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4163551) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4163551
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C21H25FN2O2S/c1-15-5-10-20(25-2)19(12-15)23-21(27)24(14-18-4-3-11-26-18)13-16-6-8-17(22)9-7-16/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,27)
InChIKeySAKZDXQINVTPAV-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-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
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
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113160319
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 55995832
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (CID 4163551) is 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(C)cc1NC(=S)N(Cc1ccc(F)cc1)CC1CCCO1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SAKZDXQINVTPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15-5-10-20(25-2)19(12-15)23-21(27)24(14-18-4-3-11-26-18)13-16-6-8-17(22)9-7-16/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-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-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4163551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).