1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea

C21H26N2O3S — CID 40626663

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(OC)c(CN(C[C@@H]2CCCO2)C(=S)Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O3S/c1-24-18-10-11-20(25-2)16(13-18)14-23(15-19-9-6-12-26-19)21(27)22-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyDKGVMKLFOHSKGZ-IBGZPJMESA-N
MW386.52 g/mol
LogP4.08
Rot. Bonds7

About 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea

1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea (PubChem CID 40626663) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
PubChem CID40626663
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(OC)c(CN(C[C@@H]2CCCO2)C(=S)Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O3S/c1-24-18-10-11-20(25-2)16(13-18)14-23(15-19-9-6-12-26-19)21(27)22-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyDKGVMKLFOHSKGZ-IBGZPJMESA-N
XLogP4.08
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4988126
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea (CID 40626663) is 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea is COc1ccc(OC)c(CN(C[C@@H]2CCCO2)C(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea?
The InChIKey is DKGVMKLFOHSKGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-24-18-10-11-20(25-2)16(13-18)14-23(15-19-9-6-12-26-19)21(27)22-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,22,27)/t19-/m0/s1.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea?
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea has a molecular weight of 386.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea is sourced from PubChem (CID 40626663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).