1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea

C22H29N3O3S — CID 1374732

IUPAC1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C22H29N3O3S/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h6-7,10-11,18-19H,2-5,8-9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-,19-/m0/s1
InChIKeyYZJFZBLWZLCLAX-OALUTQOASA-N
MW415.56 g/mol
LogP2.87
Rot. Bonds6

About 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1374732) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1374732
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C22H29N3O3S/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h6-7,10-11,18-19H,2-5,8-9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-,19-/m0/s1
InChIKeyYZJFZBLWZLCLAX-OALUTQOASA-N
XLogP2.87
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134021
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)thiourea
CID 3169685
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1374728
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3169687
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1374732) is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NC[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YZJFZBLWZLCLAX-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h6-7,10-11,18-19H,2-5,8-9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 415.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1374732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).