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

C16H25N3O2S — CID 41256525

IUPAC1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
SMILESCOc1cccc(NC(=S)NC[C@H]2CCCN(C)C2)c1OC
InChIInChI=1S/C16H25N3O2S/c1-19-9-5-6-12(11-19)10-17-16(22)18-13-7-4-8-14(20-2)15(13)21-3/h4,7-8,12H,5-6,9-11H2,1-3H3,(H2,17,18,22)/t12-/m1/s1
InChIKeyYEFZHVOUGJSOPY-GFCCVEGCSA-N
MW323.46 g/mol
LogP2.33
Rot. Bonds5

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

1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea (PubChem CID 41256525) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
PubChem CID41256525
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
SMILESCOc1cccc(NC(=S)NC[C@H]2CCCN(C)C2)c1OC
InChIInChI=1S/C16H25N3O2S/c1-19-9-5-6-12(11-19)10-17-16(22)18-13-7-4-8-14(20-2)15(13)21-3/h4,7-8,12H,5-6,9-11H2,1-3H3,(H2,17,18,22)/t12-/m1/s1
InChIKeyYEFZHVOUGJSOPY-GFCCVEGCSA-N
XLogP2.33
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 17171414
1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
CID 41256361
2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767476
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
2,4,5-trimethoxy-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 95213688
N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
CID 23723921
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
N-[[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]methyl]-2,3-dimethoxybenzamide
CID 25297300
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(2-methoxyphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 94800132

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea (CID 41256525) is 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea is COc1cccc(NC(=S)NC[C@H]2CCCN(C)C2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea?
The InChIKey is YEFZHVOUGJSOPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-19-9-5-6-12(11-19)10-17-16(22)18-13-7-4-8-14(20-2)15(13)21-3/h4,7-8,12H,5-6,9-11H2,1-3H3,(H2,17,18,22)/t12-/m1/s1.
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea?
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea has a molecular weight of 323.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea is sourced from PubChem (CID 41256525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).