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

C20H28N6OS — CID 4842203

IUPAC1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H28N6OS/c28-20(21-8-10-25-11-13-27-14-12-25)22-17-6-4-5-16(15-17)19-24-23-18-7-2-1-3-9-26(18)19/h4-6,15H,1-3,7-14H2,(H2,21,22,28)
InChIKeyNCXDSDZRLDINGI-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.29
Rot. Bonds5

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

1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 4842203) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID4842203
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(NCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H28N6OS/c28-20(21-8-10-25-11-13-27-14-12-25)22-17-6-4-5-16(15-17)19-24-23-18-7-2-1-3-9-26(18)19/h4-6,15H,1-3,7-14H2,(H2,21,22,28)
InChIKeyNCXDSDZRLDINGI-UHFFFAOYSA-N
XLogP2.29
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 4842203) is 1-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is S=C(NCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is NCXDSDZRLDINGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c28-20(21-8-10-25-11-13-27-14-12-25)22-17-6-4-5-16(15-17)19-24-23-18-7-2-1-3-9-26(18)19/h4-6,15H,1-3,7-14H2,(H2,21,22,28).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-(2-morpholin-4-ylethyl)-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 400.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-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 4842203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).