1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea

About 1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea

1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3176295) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name	1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID	3176295
Molecular Formula	C30H31N3O3S
Molecular Weight	513.66 g/mol
Exact Mass	513.21
IUPAC Name	1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
SMILES	Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC(C)c2ccccc2)c1
InChI	InChI=1S/C30H31N3O3S/c1-20-7-6-8-22(15-20)11-12-33(30(37)31-21(2)23-9-4-3-5-10-23)19-25-16-24-17-27-28(36-14-13-35-27)18-26(24)32-29(25)34/h3-10,15-18,21H,11-14,19H2,1-2H3,(H,31,37)(H,32,34)
InChIKey	PPKJJIWKALHWJB-UHFFFAOYSA-N
XLogP	5.29
TPSA	66.59 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3176295) is 1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea.

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

The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea is Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC(C)c2ccccc2)c1.

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

The InChIKey is PPKJJIWKALHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-20-7-6-8-22(15-20)11-12-33(30(37)31-21(2)23-9-4-3-5-10-23)19-25-16-24-17-27-28(36-14-13-35-27)18-26(24)32-29(25)34/h3-10,15-18,21H,11-14,19H2,1-2H3,(H,31,37)(H,32,34).

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

1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 513.66 g/mol, XLogP of 5.29, 7 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]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3176295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).