1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

C18H23N3S — CID 2730134

IUPAC1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1
InChIInChI=1S/C18H23N3S/c1-18(2,3)14-7-9-16(10-8-14)21-17(22)20-13-11-15-6-4-5-12-19-15/h4-10,12H,11,13H2,1-3H3,(H2,20,21,22)
InChIKeyMWJWDTJRFYHACU-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 2730134) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID2730134
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1
InChIInChI=1S/C18H23N3S/c1-18(2,3)14-7-9-16(10-8-14)21-17(22)20-13-11-15-6-4-5-12-19-15/h4-10,12H,11,13H2,1-3H3,(H2,20,21,22)
InChIKeyMWJWDTJRFYHACU-UHFFFAOYSA-N
XLogP3.91
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.91
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-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 2730134) is 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is MWJWDTJRFYHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-18(2,3)14-7-9-16(10-8-14)21-17(22)20-13-11-15-6-4-5-12-19-15/h4-10,12H,11,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 2730134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).