3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

C22H24N4O2S — CID 135789311

IUPAC3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCc1ccccc1NC(=S)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1
InChIInChI=1S/C22H24N4O2S/c1-15-7-2-4-10-18(15)24-22(29)26(13-16-8-6-12-28-16)14-20-23-19-11-5-3-9-17(19)21(27)25-20/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,24,29)(H,23,25,27)/t16-/m1/s1
InChIKeyJRJTVXRBMWSAPC-MRXNPFEDSA-N
MW408.53 g/mol
LogP3.61
Rot. Bonds5

About 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789311) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789311
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCc1ccccc1NC(=S)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1
InChIInChI=1S/C22H24N4O2S/c1-15-7-2-4-10-18(15)24-22(29)26(13-16-8-6-12-28-16)14-20-23-19-11-5-3-9-17(19)21(27)25-20/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,24,29)(H,23,25,27)/t16-/m1/s1
InChIKeyJRJTVXRBMWSAPC-MRXNPFEDSA-N
XLogP3.61
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.61
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

3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789316
3-(2,3-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789317
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
2-(3,4-dimethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722333
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
CID 135920659
(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135857848

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789311) is 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is Cc1ccccc1NC(=S)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1.
What is the InChIKey of 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is JRJTVXRBMWSAPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-7-2-4-10-18(15)24-22(29)26(13-16-8-6-12-28-16)14-20-23-19-11-5-3-9-17(19)21(27)25-20/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,24,29)(H,23,25,27)/t16-/m1/s1.
What are the key properties of 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 408.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).