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

C19H17Cl2N5O2S — CID 21151455

IUPAC1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H17Cl2N5O2S/c1-10-3-5-13(6-4-10)23-19(29)25-24-16(27)9-26-11(2)22-17-14(18(26)28)7-12(20)8-15(17)21/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,29)
InChIKeyJHFFVTBJQATTHE-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.34
Rot. Bonds3

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

1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 21151455) has the molecular formula C19H17Cl2N5O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID21151455
Molecular FormulaC19H17Cl2N5O2S
Molecular Weight450.35 g/mol
Exact Mass449.05
IUPAC Name1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H17Cl2N5O2S/c1-10-3-5-13(6-4-10)23-19(29)25-24-16(27)9-26-11(2)22-17-14(18(26)28)7-12(20)8-15(17)21/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,29)
InChIKeyJHFFVTBJQATTHE-UHFFFAOYSA-N
XLogP3.34
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3038446
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786332
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
CID 3005876
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 3055152
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786354
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 91887505
2-(5-methyl-7-oxo-3-pyridin-4-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 53148052
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (CID 21151455) is 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(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-methylphenyl)thiourea?
The InChIKey is JHFFVTBJQATTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2S/c1-10-3-5-13(6-4-10)23-19(29)25-24-16(27)9-26-11(2)22-17-14(18(26)28)7-12(20)8-15(17)21/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,29).
What are the key properties of 1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 450.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylphenyl)thiourea is sourced from PubChem (CID 21151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).