1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea

C12H19N3O2S — CID 127046260

IUPAC1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea
SMILESCNC(=S)NCCC(O)c1cc(OC)ccc1N
InChIInChI=1S/C12H19N3O2S/c1-14-12(18)15-6-5-11(16)9-7-8(17-2)3-4-10(9)13/h3-4,7,11,16H,5-6,13H2,1-2H3,(H2,14,15,18)
InChIKeyQVBHLGWKEKMYGQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.79
Rot. Bonds5

About 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea

1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea (PubChem CID 127046260) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea
PubChem CID127046260
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea
SMILESCNC(=S)NCCC(O)c1cc(OC)ccc1N
InChIInChI=1S/C12H19N3O2S/c1-14-12(18)15-6-5-11(16)9-7-8(17-2)3-4-10(9)13/h3-4,7,11,16H,5-6,13H2,1-2H3,(H2,14,15,18)
InChIKeyQVBHLGWKEKMYGQ-UHFFFAOYSA-N
XLogP0.79
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methoxyphenyl)butan-1-ol
CID 112541122
1-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-3-methylthiourea
CID 127047631
1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea
CID 127047967
1-(2-amino-5-methoxyphenyl)-2-methylpropan-1-ol
CID 105449197
(2-amino-5-methoxyphenyl)-cyclopropylmethanol
CID 105447147
1-amino-1-(2-amino-5-methoxyphenyl)propan-2-ol
CID 130000045
N-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830174
2-amino-N-(3-hydroxybutyl)-5-methoxybenzamide
CID 64927216
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
1-[2-(7-methoxynaphthalen-1-yl)ethyl]-3-methylthiourea
CID 19385775
2-(difluoromethyl)-4-methoxyaniline
CID 45091134
2-(2-amino-5-methoxyphenyl)propanenitrile
CID 10464838

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea?
The IUPAC name of 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea (CID 127046260) is 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea is CNC(=S)NCCC(O)c1cc(OC)ccc1N.
What is the InChIKey of 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea?
The InChIKey is QVBHLGWKEKMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-12(18)15-6-5-11(16)9-7-8(17-2)3-4-10(9)13/h3-4,7,11,16H,5-6,13H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea?
1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea has a molecular weight of 269.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea is sourced from PubChem (CID 127046260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).