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

C23H35N5OS — CID 4069430

IUPAC1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCCCN(CCC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C23H35N5OS/c1-3-13-27(14-4-2)15-8-12-24-23(30)25-18-10-11-20-19(17-18)22(29)28-16-7-5-6-9-21(28)26-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,24,25,30)
InChIKeyRGMLBAQIUSJODV-UHFFFAOYSA-N
MW429.63 g/mol
LogP3.92
Rot. Bonds9

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

1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (PubChem CID 4069430) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
PubChem CID4069430
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCCCN(CCC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C23H35N5OS/c1-3-13-27(14-4-2)15-8-12-24-23(30)25-18-10-11-20-19(17-18)22(29)28-16-7-5-6-9-21(28)26-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,24,25,30)
InChIKeyRGMLBAQIUSJODV-UHFFFAOYSA-N
XLogP3.92
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
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-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The IUPAC name of 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (CID 4069430) is 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is CCCN(CCC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The InChIKey is RGMLBAQIUSJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-3-13-27(14-4-2)15-8-12-24-23(30)25-18-10-11-20-19(17-18)22(29)28-16-7-5-6-9-21(28)26-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,24,25,30).
What are the key properties of 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea has a molecular weight of 429.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is sourced from PubChem (CID 4069430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).