1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea

C16H22N4O2S — CID 6539199

IUPAC1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
SMILESCOc1ccc(NC(=S)NC[C@@H](C)Cn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-12(10-20-7-6-17-11-20)9-18-16(23)19-13-4-5-14(21-2)15(8-13)22-3/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,23)/t12-/m1/s1
InChIKeyCVLLKHGULYBVRR-GFCCVEGCSA-N
MW334.45 g/mol
LogP2.52
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea (PubChem CID 6539199) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
PubChem CID6539199
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
SMILESCOc1ccc(NC(=S)NC[C@@H](C)Cn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-12(10-20-7-6-17-11-20)9-18-16(23)19-13-4-5-14(21-2)15(8-13)22-3/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,23)/t12-/m1/s1
InChIKeyCVLLKHGULYBVRR-GFCCVEGCSA-N
XLogP2.52
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
CID 145463609
3-imidazol-1-yl-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 60595533
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749824
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 119124841
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-2-imidazol-1-ylethanamine
CID 16641649
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide
CID 134333080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea (CID 6539199) is 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea is COc1ccc(NC(=S)NC[C@@H](C)Cn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea?
The InChIKey is CVLLKHGULYBVRR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(10-20-7-6-17-11-20)9-18-16(23)19-13-4-5-14(21-2)15(8-13)22-3/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,23)/t12-/m1/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea is sourced from PubChem (CID 6539199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).