1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea

C23H22F2N4O3S — CID 87666731

IUPAC1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea
SMILESCCCCOc1cc(N(S)C(=O)Nc2ccccc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H22F2N4O3S/c1-2-3-12-32-17-13-18(29(33)23(31)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13,33H,2-3,12H2,1H3,(H2,26,28)(H,27,31)
InChIKeyKKIBZVLOQZGTTP-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.24
Rot. Bonds8

About 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea

1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea (PubChem CID 87666731) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea
PubChem CID87666731
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea
SMILESCCCCOc1cc(N(S)C(=O)Nc2ccccc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H22F2N4O3S/c1-2-3-12-32-17-13-18(29(33)23(31)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13,33H,2-3,12H2,1H3,(H2,26,28)(H,27,31)
InChIKeyKKIBZVLOQZGTTP-UHFFFAOYSA-N
XLogP5.24
TPSA97.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea?
The IUPAC name of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea (CID 87666731) is 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea.
What is the SMILES notation for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea?
The canonical SMILES for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea is CCCCOc1cc(N(S)C(=O)Nc2ccccc2)nc(N)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea?
The InChIKey is KKIBZVLOQZGTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-2-3-12-32-17-13-18(29(33)23(31)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13,33H,2-3,12H2,1H3,(H2,26,28)(H,27,31).
What are the key properties of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea?
1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea has a molecular weight of 472.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea is sourced from PubChem (CID 87666731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).