1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

C13H20N2OS — CID 19652777

IUPAC1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-5-13(2,3)15-12(17)14-10-6-8-11(16-4)9-7-10/h6-9H,5H2,1-4H3,(H2,14,15,17)
InChIKeyYTUKANSGKKLRQD-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (PubChem CID 19652777) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
PubChem CID19652777
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-5-13(2,3)15-12(17)14-10-6-8-11(16-4)9-7-10/h6-9H,5H2,1-4H3,(H2,14,15,17)
InChIKeyYTUKANSGKKLRQD-UHFFFAOYSA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652823
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
CID 2423857
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (CID 19652777) is 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is YTUKANSGKKLRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-13(2,3)15-12(17)14-10-6-8-11(16-4)9-7-10/h6-9H,5H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 252.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 19652777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).