1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea

C12H18N2O3S — CID 23820427

IUPAC1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccccc1NC(=S)N(C)CC(O)CO
InChIInChI=1S/C12H18N2O3S/c1-14(7-9(16)8-15)12(18)13-10-5-3-4-6-11(10)17-2/h3-6,9,15-16H,7-8H2,1-2H3,(H,13,18)
InChIKeyNCUAFMLVVCLZJN-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.68
Rot. Bonds5

About 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea

1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea (PubChem CID 23820427) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea
PubChem CID23820427
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccccc1NC(=S)N(C)CC(O)CO
InChIInChI=1S/C12H18N2O3S/c1-14(7-9(16)8-15)12(18)13-10-5-3-4-6-11(10)17-2/h3-6,9,15-16H,7-8H2,1-2H3,(H,13,18)
InChIKeyNCUAFMLVVCLZJN-UHFFFAOYSA-N
XLogP0.68
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
1-(2-aminopropyl)-3-(2-methoxyphenyl)-1-methylurea
CID 63766734
N'-(2,3-dihydroxypropyl)-N-(2,4-dimethoxyphenyl)-N'-methylpropanediamide
CID 50956090
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-(2-methoxyphenyl)acetamide
CID 62016325
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-(cyclopropylmethyl)-3-(2-methoxyphenyl)-1-propylthiourea
CID 715557
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea (CID 23820427) is 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea is COc1ccccc1NC(=S)N(C)CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea?
The InChIKey is NCUAFMLVVCLZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(7-9(16)8-15)12(18)13-10-5-3-4-6-11(10)17-2/h3-6,9,15-16H,7-8H2,1-2H3,(H,13,18).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea?
1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea has a molecular weight of 270.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 23820427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).