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

C21H31N6OS+ — CID 2108620

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)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)/p+1
InChIKeyVSUKTTHFYFFCJU-UHFFFAOYSA-O
MW415.59 g/mol
LogP1.26
Rot. Bonds6

About 1-(3-morpholin-4-ium-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-ium-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 2108620) has the molecular formula C21H31N6OS+ and a molecular weight of 415.59 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-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-ium-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID2108620
Molecular FormulaC21H31N6OS+
Molecular Weight415.59 g/mol
Exact Mass415.23
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)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)/p+1
InChIKeyVSUKTTHFYFFCJU-UHFFFAOYSA-O
XLogP1.26
TPSA68.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 51.26
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-(3-morpholin-4-ium-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-ium-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 2108620) is 1-(3-morpholin-4-ium-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-ium-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-ium-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(NCCC[NH+]1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 1-(3-morpholin-4-ium-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-O. 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)/p+1.
What are the key properties of 1-(3-morpholin-4-ium-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-ium-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 415.59 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-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 2108620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).