1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

C29H29N3O3S — CID 3176010

IUPAC1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC(C)c2ccccc2)c1
InChIInChI=1S/C29H29N3O3S/c1-19-7-6-8-21(13-19)11-12-32(29(36)30-20(2)22-9-4-3-5-10-22)17-24-14-23-15-26-27(35-18-34-26)16-25(23)31-28(24)33/h3-10,13-16,20H,11-12,17-18H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyVOGTZWCXLVTTSB-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.25
Rot. Bonds7

About 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3176010) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3176010
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC(C)c2ccccc2)c1
InChIInChI=1S/C29H29N3O3S/c1-19-7-6-8-21(13-19)11-12-32(29(36)30-20(2)22-9-4-3-5-10-22)17-24-14-23-15-26-27(35-18-34-26)16-25(23)31-28(24)33/h3-10,13-16,20H,11-12,17-18H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyVOGTZWCXLVTTSB-UHFFFAOYSA-N
XLogP5.25
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175647
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176007
1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593152
3-(4-ethoxyphenyl)-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176003
1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40602292
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176012
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
3-[3-(dimethylamino)propyl]-1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176302
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176297

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3176010) is 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC(C)c2ccccc2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is VOGTZWCXLVTTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-19-7-6-8-21(13-19)11-12-32(29(36)30-20(2)22-9-4-3-5-10-22)17-24-14-23-15-26-27(35-18-34-26)16-25(23)31-28(24)33/h3-10,13-16,20H,11-12,17-18H2,1-2H3,(H,30,36)(H,31,33).
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 499.64 g/mol, XLogP of 5.25, 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-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3176010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).