1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

C15H25N3S — CID 2462546

IUPAC1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-8-6-7-9-13(12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)
InChIKeyHLUZPHFGFPEVAC-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 2462546) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID2462546
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-8-6-7-9-13(12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)
InChIKeyHLUZPHFGFPEVAC-UHFFFAOYSA-N
XLogP2.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (CID 2462546) is 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is CN(C)CCNC(=S)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is HLUZPHFGFPEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-15(2,3)12-8-6-7-9-13(12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19).
What are the key properties of 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 279.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 2462546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).