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

C19H19N5O3S — CID 9479013

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N5O3S/c1-27-14-8-6-13(7-9-14)10-20-19(28)23-22-17(25)11-24-12-21-16-5-3-2-4-15(16)18(24)26/h2-9,12H,10-11H2,1H3,(H,22,25)(H2,20,23,28)
InChIKeyZTWWKBVIEHBNPV-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.10
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea (PubChem CID 9479013) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
PubChem CID9479013
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N5O3S/c1-27-14-8-6-13(7-9-14)10-20-19(28)23-22-17(25)11-24-12-21-16-5-3-2-4-15(16)18(24)26/h2-9,12H,10-11H2,1H3,(H,22,25)(H2,20,23,28)
InChIKeyZTWWKBVIEHBNPV-UHFFFAOYSA-N
XLogP1.10
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.10
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

2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7587587
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 51212553
N'-[2-(4-fluorophenoxy)acetyl]-2-(4-oxoquinazolin-3-yl)acetohydrazide
CID 7910774
1-(2-fluorophenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
CID 9468840
2-methyl-N'-[2-(4-oxoquinazolin-3-yl)acetyl]propanehydrazide
CID 24542922
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 52509917
N-(2,5-dimethoxyphenyl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 3237928
2-(4-oxoquinazolin-3-yl)-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]acetamide
CID 60533590
N-benzyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433640
2-fluoro-N'-[2-(4-oxoquinazolin-3-yl)acetyl]benzohydrazide
CID 4827693
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea (CID 9479013) is 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)Cn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea?
The InChIKey is ZTWWKBVIEHBNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-27-14-8-6-13(7-9-14)10-20-19(28)23-22-17(25)11-24-12-21-16-5-3-2-4-15(16)18(24)26/h2-9,12H,10-11H2,1H3,(H,22,25)(H2,20,23,28).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea has a molecular weight of 397.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9479013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).