1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea

C14H22N2OS — CID 2725146

IUPAC1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H22N2OS/c1-10-8-11(2)13(12(3)9-10)16-14(18)15-6-5-7-17-4/h8-9H,5-7H2,1-4H3,(H2,15,16,18)
InChIKeyDMZIGUJFNVPVCA-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 2725146) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID2725146
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H22N2OS/c1-10-8-11(2)13(12(3)9-10)16-14(18)15-6-5-7-17-4/h8-9H,5-7H2,1-4H3,(H2,15,16,18)
InChIKeyDMZIGUJFNVPVCA-UHFFFAOYSA-N
XLogP2.93
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-Hydroxyethyl)-3-(2,4-xylyl)-2-thiourea
CID 1810978
N-(2,4,6-Trimethylphenyl)thiourea
CID 2731118
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
1-Propyl-3-(2,4-xylyl)urea
CID 295350
N-(2-hydroxyethyl)-N'-(2-methylphenyl)thiourea
CID 2177721
1-Ethyl-3-(4-methylphenyl)thiourea
CID 4413304
(2,4-Dimethylphenyl)thiourea
CID 2798617
1-Benzyl-3-(2,4-dimethyl-phenyl)-thiourea
CID 765098
1-Cyclopentyl-3-(2,4-dimethylphenyl)thiourea
CID 799918
1-(3,5-Dimethylphenyl)-3-pentan-2-ylthiourea
CID 3571853
N-[3-(cyclohexylthio)propyl]-N'-mesitylthiourea
CID 4522346
1-Benzyl-3-(2-ethyl-6-methylphenyl)thiourea
CID 820147

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 2725146) is 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea is COCCCNC(=S)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is DMZIGUJFNVPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10-8-11(2)13(12(3)9-10)16-14(18)15-6-5-7-17-4/h8-9H,5-7H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 266.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 2725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).