1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C22H31N3O2S — CID 1137011

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H31N3O2S/c1-14(2)11-23-22(28)25(13-19-6-5-7-27-19)12-18-10-17-8-15(3)16(4)9-20(17)24-21(18)26/h8-10,14,19H,5-7,11-13H2,1-4H3,(H,23,28)(H,24,26)/t19-/m0/s1
InChIKeyJFJXOLTZKYHQNG-IBGZPJMESA-N
MW401.58 g/mol
LogP3.66
Rot. Bonds6

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1137011) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1137011
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H31N3O2S/c1-14(2)11-23-22(28)25(13-19-6-5-7-27-19)12-18-10-17-8-15(3)16(4)9-20(17)24-21(18)26/h8-10,14,19H,5-7,11-13H2,1-4H3,(H,23,28)(H,24,26)/t19-/m0/s1
InChIKeyJFJXOLTZKYHQNG-IBGZPJMESA-N
XLogP3.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7116523
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1458849
1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1136840
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
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1137011) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JFJXOLTZKYHQNG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-14(2)11-23-22(28)25(13-19-6-5-7-27-19)12-18-10-17-8-15(3)16(4)9-20(17)24-21(18)26/h8-10,14,19H,5-7,11-13H2,1-4H3,(H,23,28)(H,24,26)/t19-/m0/s1.
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 401.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1137011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).