1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea

C16H26N2S — CID 168749874

IUPAC1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-15(2,3)11-17-14(19)18-13-9-7-12(8-10-13)16(4,5)6/h7-10H,11H2,1-6H3,(H2,17,18,19)
InChIKeyVDWPFAJFQGALPT-UHFFFAOYSA-N
MW278.47 g/mol
LogP4.32
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea

1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea (PubChem CID 168749874) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
PubChem CID168749874
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-15(2,3)11-17-14(19)18-13-9-7-12(8-10-13)16(4,5)6/h7-10H,11H2,1-6H3,(H2,17,18,19)
InChIKeyVDWPFAJFQGALPT-UHFFFAOYSA-N
XLogP4.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2105931
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
CID 8615986
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
CID 2423857
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea (CID 168749874) is 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea is CC(C)(C)CNC(=S)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea?
The InChIKey is VDWPFAJFQGALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-15(2,3)11-17-14(19)18-13-9-7-12(8-10-13)16(4,5)6/h7-10H,11H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea?
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea has a molecular weight of 278.47 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 168749874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).