1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea

C15H25N3OS — CID 2423857

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C15H25N3OS/c1-15(2,11-18(3)4)10-16-14(20)17-12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3,(H2,16,17,20)
InChIKeyWGAQBMUMAWTVRC-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.57
Rot. Bonds6

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 2423857) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
PubChem CID2423857
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C15H25N3OS/c1-15(2,11-18(3)4)10-16-14(20)17-12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3,(H2,16,17,20)
InChIKeyWGAQBMUMAWTVRC-UHFFFAOYSA-N
XLogP2.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.57
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-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
CID 8615986
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(2-methoxyethyl)thiourea
CID 115570241
cis-(1S,2R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95292520
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea (CID 2423857) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is WGAQBMUMAWTVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-15(2,11-18(3)4)10-16-14(20)17-12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3,(H2,16,17,20).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 295.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 2423857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).