1-(2-tert-butylphenyl)-3-cyclohexylthiourea

C17H26N2S — CID 2349790

IUPAC1-(2-tert-butylphenyl)-3-cyclohexylthiourea
SMILESCC(C)(C)c1ccccc1NC(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-17(2,3)14-11-7-8-12-15(14)19-16(20)18-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyYGRYFCZQGYTLSY-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.60
Rot. Bonds2

About 1-(2-tert-butylphenyl)-3-cyclohexylthiourea

1-(2-tert-butylphenyl)-3-cyclohexylthiourea (PubChem CID 2349790) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-cyclohexylthiourea
PubChem CID2349790
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-(2-tert-butylphenyl)-3-cyclohexylthiourea
SMILESCC(C)(C)c1ccccc1NC(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-17(2,3)14-11-7-8-12-15(14)19-16(20)18-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyYGRYFCZQGYTLSY-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.60
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-(2-tert-butylphenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-cyclohexylthiourea (CID 2349790) is 1-(2-tert-butylphenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-cyclohexylthiourea is CC(C)(C)c1ccccc1NC(=S)NC1CCCCC1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-cyclohexylthiourea?
The InChIKey is YGRYFCZQGYTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-17(2,3)14-11-7-8-12-15(14)19-16(20)18-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2-tert-butylphenyl)-3-cyclohexylthiourea?
1-(2-tert-butylphenyl)-3-cyclohexylthiourea has a molecular weight of 290.48 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 2349790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).