1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea

C19H17Cl2N5O3S — CID 3038446

IUPAC1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H17Cl2N5O3S/c1-10-22-17-14(7-11(20)8-15(17)21)18(28)26(10)9-16(27)24-25-19(30)23-12-3-5-13(29-2)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,30)
InChIKeyICOFVKYQIAAYCA-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.04
Rot. Bonds4

About 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea

1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 3038446) has the molecular formula C19H17Cl2N5O3S and a molecular weight of 466.35 g/mol. Its IUPAC name is 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID3038446
Molecular FormulaC19H17Cl2N5O3S
Molecular Weight466.35 g/mol
Exact Mass465.04
IUPAC Name1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H17Cl2N5O3S/c1-10-22-17-14(7-11(20)8-15(17)21)18(28)26(10)9-16(27)24-25-19(30)23-12-3-5-13(29-2)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,30)
InChIKeyICOFVKYQIAAYCA-UHFFFAOYSA-N
XLogP3.04
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.04
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'}

Analyze 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea with MolForge

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Related Compounds

1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 21151455
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
N-(4-methoxyphenyl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7275209
1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786332
[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 8682714
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(4-methoxyphenyl)acetamide
CID 108794896
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
N-(4-methoxyphenyl)-2-(5-oxotriazolo[1,5-a]quinazolin-4-yl)acetamide
CID 126458404
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea (CID 3038446) is 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is ICOFVKYQIAAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3S/c1-10-22-17-14(7-11(20)8-15(17)21)18(28)26(10)9-16(27)24-25-19(30)23-12-3-5-13(29-2)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,30).
What are the key properties of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 466.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).