1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea

C20H21N5O2S2 — CID 3005876

IUPAC1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N5O2S2/c1-3-25-18(27)15-6-4-5-7-16(15)22-20(25)29-12-17(26)23-24-19(28)21-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,21,24,28)
InChIKeyHNOUEDWYNOHFER-UHFFFAOYSA-N
MW427.56 g/mol
LogP2.83
Rot. Bonds5

About 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea

1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 3005876) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID3005876
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N5O2S2/c1-3-25-18(27)15-6-4-5-7-16(15)22-20(25)29-12-17(26)23-24-19(28)21-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,21,24,28)
InChIKeyHNOUEDWYNOHFER-UHFFFAOYSA-N
XLogP2.83
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23101030
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 163408939
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7558961
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea (CID 3005876) is 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea is CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is HNOUEDWYNOHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-3-25-18(27)15-6-4-5-7-16(15)22-20(25)29-12-17(26)23-24-19(28)21-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,21,24,28).
What are the key properties of 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 427.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3005876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).