1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C19H23N5OS — CID 51685217

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(C#N)c(NCCNC(=S)NC[C@@H]3CCCO3)nc12
InChIInChI=1S/C19H23N5OS/c1-13-4-2-5-14-10-15(11-20)18(24-17(13)14)21-7-8-22-19(26)23-12-16-6-3-9-25-16/h2,4-5,10,16H,3,6-9,12H2,1H3,(H,21,24)(H2,22,23,26)/t16-/m0/s1
InChIKeyMWCMSOPDVQVFFZ-INIZCTEOSA-N
MW369.49 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 51685217) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID51685217
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(C#N)c(NCCNC(=S)NC[C@@H]3CCCO3)nc12
InChIInChI=1S/C19H23N5OS/c1-13-4-2-5-14-10-15(11-20)18(24-17(13)14)21-7-8-22-19(26)23-12-16-6-3-9-25-16/h2,4-5,10,16H,3,6-9,12H2,1H3,(H,21,24)(H2,22,23,26)/t16-/m0/s1
InChIKeyMWCMSOPDVQVFFZ-INIZCTEOSA-N
XLogP2.47
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

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Related Compounds

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51685218
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138
N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]cyclohexanecarboxamide
CID 3217041
8-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619490
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 3219489
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 51685217) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cccc2cc(C#N)c(NCCNC(=S)NC[C@@H]3CCCO3)nc12.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MWCMSOPDVQVFFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-13-4-2-5-14-10-15(11-20)18(24-17(13)14)21-7-8-22-19(26)23-12-16-6-3-9-25-16/h2,4-5,10,16H,3,6-9,12H2,1H3,(H,21,24)(H2,22,23,26)/t16-/m0/s1.
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 369.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51685217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).