1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H26N2O3S — CID 9054038

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(C)c(CN(C)C(=S)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-12-8-15(20-3)16(21-4)9-13(12)11-19(2)17(23)18-10-14-6-5-7-22-14/h8-9,14H,5-7,10-11H2,1-4H3,(H,18,23)/t14-/m1/s1
InChIKeyRIAOTSIVISXZQV-CQSZACIVSA-N
MW338.47 g/mol
LogP2.50
Rot. Bonds6

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9054038) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9054038
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(C)c(CN(C)C(=S)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-12-8-15(20-3)16(21-4)9-13(12)11-19(2)17(23)18-10-14-6-5-7-22-14/h8-9,14H,5-7,10-11H2,1-4H3,(H,18,23)/t14-/m1/s1
InChIKeyRIAOTSIVISXZQV-CQSZACIVSA-N
XLogP2.50
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.50
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

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-(2-morpholin-4-ylethyl)thiourea
CID 9054017
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111655406
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1150005
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9054038) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cc(C)c(CN(C)C(=S)NC[C@H]2CCCO2)cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RIAOTSIVISXZQV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-8-15(20-3)16(21-4)9-13(12)11-19(2)17(23)18-10-14-6-5-7-22-14/h8-9,14H,5-7,10-11H2,1-4H3,(H,18,23)/t14-/m1/s1.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 338.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).