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

C23H22F2N4O2S — CID 11317028

IUPAC1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea
SMILESCCCCOc1cc(NC(=S)Nc2ccccc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H22F2N4O2S/c1-2-3-12-31-17-13-18(29-23(32)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13H,2-3,12H2,1H3,(H4,26,27,28,29,32)
InChIKeySKKHYDABIZCIKE-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.16
Rot. Bonds8

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

1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea (PubChem CID 11317028) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea
PubChem CID11317028
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea
SMILESCCCCOc1cc(NC(=S)Nc2ccccc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H22F2N4O2S/c1-2-3-12-31-17-13-18(29-23(32)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13H,2-3,12H2,1H3,(H4,26,27,28,29,32)
InChIKeySKKHYDABIZCIKE-UHFFFAOYSA-N
XLogP5.16
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-phenylthiourea?
The IUPAC name of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea (CID 11317028) is 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea.
What is the SMILES notation for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea?
The canonical SMILES for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea is CCCCOc1cc(NC(=S)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-phenylthiourea?
The InChIKey is SKKHYDABIZCIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-2-3-12-31-17-13-18(29-23(32)27-14-8-5-4-6-9-14)28-22(26)20(17)21(30)19-15(24)10-7-11-16(19)25/h4-11,13H,2-3,12H2,1H3,(H4,26,27,28,29,32).
What are the key properties of 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea?
1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea has a molecular weight of 456.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea is sourced from PubChem (CID 11317028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).