1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea

C17H21N3S — CID 2730137

IUPAC1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H21N3S/c1-17(2,3)14-6-8-15(9-7-14)20-16(21)19-12-13-5-4-10-18-11-13/h4-11H,12H2,1-3H3,(H2,19,20,21)
InChIKeyYDKKJFPEPKBMPC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.87
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 2730137) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID2730137
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H21N3S/c1-17(2,3)14-6-8-15(9-7-14)20-16(21)19-12-13-5-4-10-18-11-13/h4-11H,12H2,1-3H3,(H2,19,20,21)
InChIKeyYDKKJFPEPKBMPC-UHFFFAOYSA-N
XLogP3.87
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.87
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-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 2730137) is 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea is CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is YDKKJFPEPKBMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-17(2,3)14-6-8-15(9-7-14)20-16(21)19-12-13-5-4-10-18-11-13/h4-11H,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(4-tert-butylphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 3.87, 3 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2730137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).