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

C21H22ClN5S — CID 23966788

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1Cl
InChIInChI=1S/C21H22ClN5S/c1-14-6-9-17(13-18(14)22)24-21(28)23-16-10-7-15(8-11-16)20-26-25-19-5-3-2-4-12-27(19)20/h6-11,13H,2-5,12H2,1H3,(H2,23,24,28)
InChIKeyCSMCCRVRTWROGM-UHFFFAOYSA-N
MW411.96 g/mol
LogP5.44
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 23966788) has the molecular formula C21H22ClN5S and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID23966788
Molecular FormulaC21H22ClN5S
Molecular Weight411.96 g/mol
Exact Mass411.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1Cl
InChIInChI=1S/C21H22ClN5S/c1-14-6-9-17(13-18(14)22)24-21(28)23-16-10-7-15(8-11-16)20-26-25-19-5-3-2-4-12-27(19)20/h6-11,13H,2-5,12H2,1H3,(H2,23,24,28)
InChIKeyCSMCCRVRTWROGM-UHFFFAOYSA-N
XLogP5.44
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.44
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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 23966788) is 1-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is CSMCCRVRTWROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5S/c1-14-6-9-17(13-18(14)22)24-21(28)23-16-10-7-15(8-11-16)20-26-25-19-5-3-2-4-12-27(19)20/h6-11,13H,2-5,12H2,1H3,(H2,23,24,28).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-(3-chloro-4-methylphenyl)-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 411.96 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-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 23966788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).