1-tert-butyl-3-(3,5-dimethylphenyl)thiourea

C13H20N2S — CID 8620651

IUPAC1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H20N2S/c1-9-6-10(2)8-11(7-9)14-12(16)15-13(3,4)5/h6-8H,1-5H3,(H2,14,15,16)
InChIKeyWHNCLPSHTDMZNW-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.39
Rot. Bonds1

About 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea

1-tert-butyl-3-(3,5-dimethylphenyl)thiourea (PubChem CID 8620651) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
PubChem CID8620651
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H20N2S/c1-9-6-10(2)8-11(7-9)14-12(16)15-13(3,4)5/h6-8H,1-5H3,(H2,14,15,16)
InChIKeyWHNCLPSHTDMZNW-UHFFFAOYSA-N
XLogP3.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea (CID 8620651) is 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is WHNCLPSHTDMZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-6-10(2)8-11(7-9)14-12(16)15-13(3,4)5/h6-8H,1-5H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea?
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 236.38 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8620651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).