1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

C22H25N3O2S2 — CID 1141423

IUPAC1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3cccs3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O2S2/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,28)(H,24,26)/t18-/m1/s1
InChIKeyGDCUMRXWZYSEHN-GOSISDBHSA-N
MW427.60 g/mol
LogP3.95
Rot. Bonds6

About 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141423) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141423
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3cccs3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O2S2/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,28)(H,24,26)/t18-/m1/s1
InChIKeyGDCUMRXWZYSEHN-GOSISDBHSA-N
XLogP3.95
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.95
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3177203
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1149986
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 1452960
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1077957
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 1141423) is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc2cc(CN(Cc3cccs3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is GDCUMRXWZYSEHN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,28)(H,24,26)/t18-/m1/s1.
What are the key properties of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 427.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).