1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea

C22H30ClN3OS — CID 19979380

IUPAC1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea
SMILESCC(C)c1cc(Oc2ccc(Cl)cc2)nc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C22H30ClN3OS/c1-13(2)17-12-18(27-16-10-8-15(23)9-11-16)24-19(14(3)4)20(17)25-21(28)26-22(5,6)7/h8-14H,1-7H3,(H2,25,26,28)
InChIKeySOSVWTKXLHSAOI-UHFFFAOYSA-N
MW420.02 g/mol
LogP6.86
Rot. Bonds5

About 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea

1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea (PubChem CID 19979380) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea
PubChem CID19979380
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC Name1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea
SMILESCC(C)c1cc(Oc2ccc(Cl)cc2)nc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C22H30ClN3OS/c1-13(2)17-12-18(27-16-10-8-15(23)9-11-16)24-19(14(3)4)20(17)25-21(28)26-22(5,6)7/h8-14H,1-7H3,(H2,25,26,28)
InChIKeySOSVWTKXLHSAOI-UHFFFAOYSA-N
XLogP6.86
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea (CID 19979380) is 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea is CC(C)c1cc(Oc2ccc(Cl)cc2)nc(C(C)C)c1NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea?
The InChIKey is SOSVWTKXLHSAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3OS/c1-13(2)17-12-18(27-16-10-8-15(23)9-11-16)24-19(14(3)4)20(17)25-21(28)26-22(5,6)7/h8-14H,1-7H3,(H2,25,26,28).
What are the key properties of 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea?
1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea has a molecular weight of 420.02 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 19979380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).