1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

C23H26N4OS — CID 4063139

IUPAC1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCc1cccc(CCNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIInChI=1S/C23H26N4OS/c1-16-6-5-7-17(14-16)11-12-24-23(29)25-18-9-10-20-19(15-18)22(28)27-13-4-2-3-8-21(27)26-20/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H2,24,25,29)
InChIKeyRUZBRMWGEIRKHO-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (PubChem CID 4063139) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
PubChem CID4063139
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCc1cccc(CCNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIInChI=1S/C23H26N4OS/c1-16-6-5-7-17(14-16)11-12-24-23(29)25-18-9-10-20-19(15-18)22(28)27-13-4-2-3-8-21(27)26-20/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H2,24,25,29)
InChIKeyRUZBRMWGEIRKHO-UHFFFAOYSA-N
XLogP3.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.96
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-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (CID 4063139) is 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is Cc1cccc(CCNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The InChIKey is RUZBRMWGEIRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-6-5-7-17(14-16)11-12-24-23(29)25-18-9-10-20-19(15-18)22(28)27-13-4-2-3-8-21(27)26-20/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea has a molecular weight of 406.56 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is sourced from PubChem (CID 4063139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).