1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

C20H20FN5S — CID 23968635

IUPAC1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C20H20FN5S/c21-15-7-11-17(12-8-15)23-20(27)22-16-9-5-14(6-10-16)19-25-24-18-4-2-1-3-13-26(18)19/h5-12H,1-4,13H2,(H2,22,23,27)
InChIKeyGGNBLSMDVQFJHY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.62
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 23968635) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID23968635
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C20H20FN5S/c21-15-7-11-17(12-8-15)23-20(27)22-16-9-5-14(6-10-16)19-25-24-18-4-2-1-3-13-26(18)19/h5-12H,1-4,13H2,(H2,22,23,27)
InChIKeyGGNBLSMDVQFJHY-UHFFFAOYSA-N
XLogP4.62
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 23968635) is 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is Fc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is GGNBLSMDVQFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S/c21-15-7-11-17(12-8-15)23-20(27)22-16-9-5-14(6-10-16)19-25-24-18-4-2-1-3-13-26(18)19/h5-12H,1-4,13H2,(H2,22,23,27).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea has a molecular weight of 381.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is sourced from PubChem (CID 23968635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).