3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

C23H26N4O2S — CID 135789316

IUPAC3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-7-5-11-19(16(15)2)25-23(30)27(13-17-8-6-12-29-17)14-21-24-20-10-4-3-9-18(20)22(28)26-21/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,25,30)(H,24,26,28)/t17-/m0/s1
InChIKeySYVRTMBCBMHXML-KRWDZBQOSA-N
MW422.55 g/mol
LogP3.92
Rot. Bonds5

About 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789316) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789316
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-7-5-11-19(16(15)2)25-23(30)27(13-17-8-6-12-29-17)14-21-24-20-10-4-3-9-18(20)22(28)26-21/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,25,30)(H,24,26,28)/t17-/m0/s1
InChIKeySYVRTMBCBMHXML-KRWDZBQOSA-N
XLogP3.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.92
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-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789317
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
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
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
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
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
(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135958561

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789316) is 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is Cc1cccc(NC(=S)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is SYVRTMBCBMHXML-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-7-5-11-19(16(15)2)25-23(30)27(13-17-8-6-12-29-17)14-21-24-20-10-4-3-9-18(20)22(28)26-21/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,25,30)(H,24,26,28)/t17-/m0/s1.
What are the key properties of 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 422.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).