1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C22H28N2O4S — CID 40603116

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1cccc(OC)c1OC)C[C@H]1CCCO1
InChIInChI=1S/C22H28N2O4S/c1-25-19-11-5-4-10-18(19)23-22(29)24(15-17-9-7-13-28-17)14-16-8-6-12-20(26-2)21(16)27-3/h4-6,8,10-12,17H,7,9,13-15H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyKTSFARPVLJJCPH-QGZVFWFLSA-N
MW416.54 g/mol
LogP4.09
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 40603116) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID40603116
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1cccc(OC)c1OC)C[C@H]1CCCO1
InChIInChI=1S/C22H28N2O4S/c1-25-19-11-5-4-10-18(19)23-22(29)24(15-17-9-7-13-28-17)14-16-8-6-12-20(26-2)21(16)27-3/h4-6,8,10-12,17H,7,9,13-15H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyKTSFARPVLJJCPH-QGZVFWFLSA-N
XLogP4.09
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 40603116) is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccccc1NC(=S)N(Cc1cccc(OC)c1OC)C[C@H]1CCCO1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KTSFARPVLJJCPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-25-19-11-5-4-10-18(19)23-22(29)24(15-17-9-7-13-28-17)14-16-8-6-12-20(26-2)21(16)27-3/h4-6,8,10-12,17H,7,9,13-15H2,1-3H3,(H,23,29)/t17-/m1/s1.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 416.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40603116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).