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

C21H30N6OS — CID 2108621

IUPAC1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H30N6OS/c29-21(22-9-5-10-26-12-14-28-15-13-26)23-18-7-4-6-17(16-18)20-25-24-19-8-2-1-3-11-27(19)20/h4,6-7,16H,1-3,5,8-15H2,(H2,22,23,29)
InChIKeyVSUKTTHFYFFCJU-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.68
Rot. Bonds6

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

1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 2108621) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID2108621
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H30N6OS/c29-21(22-9-5-10-26-12-14-28-15-13-26)23-18-7-4-6-17(16-18)20-25-24-19-8-2-1-3-11-27(19)20/h4,6-7,16H,1-3,5,8-15H2,(H2,22,23,29)
InChIKeyVSUKTTHFYFFCJU-UHFFFAOYSA-N
XLogP2.68
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 2108621) is 1-(3-morpholin-4-ylpropyl)-3-[3-(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-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is S=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is VSUKTTHFYFFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c29-21(22-9-5-10-26-12-14-28-15-13-26)23-18-7-4-6-17(16-18)20-25-24-19-8-2-1-3-11-27(19)20/h4,6-7,16H,1-3,5,8-15H2,(H2,22,23,29).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea has a molecular weight of 414.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is sourced from PubChem (CID 2108621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).