1-tert-butyl-3-(2,4-dimethylphenyl)thiourea

C13H20N2S — CID 2797643

IUPAC1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20N2S/c1-9-6-7-11(10(2)8-9)14-12(16)15-13(3,4)5/h6-8H,1-5H3,(H2,14,15,16)
InChIKeyAUNJDRSCRMHJMR-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.39
Rot. Bonds1

About 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea

1-tert-butyl-3-(2,4-dimethylphenyl)thiourea (PubChem CID 2797643) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
PubChem CID2797643
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20N2S/c1-9-6-7-11(10(2)8-9)14-12(16)15-13(3,4)5/h6-8H,1-5H3,(H2,14,15,16)
InChIKeyAUNJDRSCRMHJMR-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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Related Compounds

1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
N-tert-butyl-2-[(2,4-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 86986380
4-N-tert-butyl-1-N-(2,4-dimethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149567
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8756798
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea
CID 23962874
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea (CID 2797643) is 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC(C)(C)C)c(C)c1.
What is the InChIKey of 1-tert-butyl-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is AUNJDRSCRMHJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-6-7-11(10(2)8-9)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-(2,4-dimethylphenyl)thiourea?
1-tert-butyl-3-(2,4-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-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 2797643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).