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

C18H21N3O4S — CID 1146164

IUPAC3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1
InChIInChI=1S/C18H21N3O4S/c1-19-18(26)21(9-13-3-2-4-23-13)8-12-5-11-6-15-16(25-10-24-15)7-14(11)20-17(12)22/h5-7,13H,2-4,8-10H2,1H3,(H,19,26)(H,20,22)/t13-/m0/s1
InChIKeyHQKSUPDPQSLHIE-ZDUSSCGKSA-N
MW375.45 g/mol
LogP1.74
Rot. Bonds4

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

3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1146164) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1146164
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1
InChIInChI=1S/C18H21N3O4S/c1-19-18(26)21(9-13-3-2-4-23-13)8-12-5-11-6-15-16(25-10-24-15)7-14(11)20-17(12)22/h5-7,13H,2-4,8-10H2,1H3,(H,19,26)(H,20,22)/t13-/m0/s1
InChIKeyHQKSUPDPQSLHIE-ZDUSSCGKSA-N
XLogP1.74
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1375324
3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146488
3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146503
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3175925
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175255
3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25453828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1146164) is 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is CNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1.
What is the InChIKey of 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HQKSUPDPQSLHIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-19-18(26)21(9-13-3-2-4-23-13)8-12-5-11-6-15-16(25-10-24-15)7-14(11)20-17(12)22/h5-7,13H,2-4,8-10H2,1H3,(H,19,26)(H,20,22)/t13-/m0/s1.
What are the key properties of 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 375.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1146164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).