1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C13H20N2O4S — CID 17272370

IUPAC1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCCO)cc(OC)c1OC
InChIInChI=1S/C13H20N2O4S/c1-17-10-7-9(8-11(18-2)12(10)19-3)15-13(20)14-5-4-6-16/h7-8,16H,4-6H2,1-3H3,(H2,14,15,20)
InChIKeyZMJATBPMFHUHCO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 17272370) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID17272370
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCCO)cc(OC)c1OC
InChIInChI=1S/C13H20N2O4S/c1-17-10-7-9(8-11(18-2)12(10)19-3)15-13(20)14-5-4-6-16/h7-8,16H,4-6H2,1-3H3,(H2,14,15,20)
InChIKeyZMJATBPMFHUHCO-UHFFFAOYSA-N
XLogP1.38
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
CID 8620475
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
N'-(3,4-dimethoxyphenyl)-N-(3-hydroxypropyl)oxamide
CID 5210710

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 17272370) is 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NCCCO)cc(OC)c1OC.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is ZMJATBPMFHUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-17-10-7-9(8-11(18-2)12(10)19-3)15-13(20)14-5-4-6-16/h7-8,16H,4-6H2,1-3H3,(H2,14,15,20).
What are the key properties of 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 300.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 17272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).