1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

About 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3176226) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name	1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID	3176226
Molecular Formula	C25H26FN3O4S
Molecular Weight	483.57 g/mol
Exact Mass	483.16
IUPAC Name	1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILES	O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NCC1CCCO1)OCCO3
InChI	InChI=1S/C25H26FN3O4S/c26-19-5-3-16(4-6-19)14-29(25(34)27-13-20-2-1-7-31-20)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h3-6,10-12,20H,1-2,7-9,13-15H2,(H,27,34)(H,28,30)
InChIKey	WHWIRJBOCUMHFX-UHFFFAOYSA-N
XLogP	3.49
TPSA	75.82 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3176226) is 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NCC1CCCO1)OCCO3.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?

The InChIKey is WHWIRJBOCUMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-19-5-3-16(4-6-19)14-29(25(34)27-13-20-2-1-7-31-20)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h3-6,10-12,20H,1-2,7-9,13-15H2,(H,27,34)(H,28,30).

What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?

1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 483.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3176226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).