1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

C14H22N2O2S — CID 19652823

IUPAC1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H22N2O2S/c1-6-14(2,3)16-13(19)15-10-7-11(17-4)9-12(8-10)18-5/h7-9H,6H2,1-5H3,(H2,15,16,19)
InChIKeyISTLAWJJKKEDAZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.18
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (PubChem CID 19652823) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
PubChem CID19652823
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H22N2O2S/c1-6-14(2,3)16-13(19)15-10-7-11(17-4)9-12(8-10)18-5/h7-9H,6H2,1-5H3,(H2,15,16,19)
InChIKeyISTLAWJJKKEDAZ-UHFFFAOYSA-N
XLogP3.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255
1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea
CID 19652898
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
1-(3,5-dimethoxyphenyl)-3-(methylideneamino)thiourea
CID 144617256
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
N-(3,5-dimethoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 104936417
2-[(3,5-dimethoxyanilino)methyl]-2-methylbutan-1-ol
CID 81412194
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (CID 19652823) is 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is ISTLAWJJKKEDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-6-14(2,3)16-13(19)15-10-7-11(17-4)9-12(8-10)18-5/h7-9H,6H2,1-5H3,(H2,15,16,19).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 282.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 19652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).