2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide

C20H20N6O3S — CID 10993571

IUPAC2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(/C=N/C(=S)NNCC(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H20N6O3S/c1-13-23-17-6-4-3-5-16(17)19(28)26(13)25-18(27)12-22-24-20(30)21-11-14-7-9-15(29-2)10-8-14/h3-11,22H,12H2,1-2H3,(H,24,30)(H,25,27)/b21-11+
InChIKeyLYNCLXNPAJNVTD-SRZZPIQSSA-N
MW424.49 g/mol
LogP1.28
Rot. Bonds6

About 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide

2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 10993571) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID10993571
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(/C=N/C(=S)NNCC(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H20N6O3S/c1-13-23-17-6-4-3-5-16(17)19(28)26(13)25-18(27)12-22-24-20(30)21-11-14-7-9-15(29-2)10-8-14/h3-11,22H,12H2,1-2H3,(H,24,30)(H,25,27)/b21-11+
InChIKeyLYNCLXNPAJNVTD-SRZZPIQSSA-N
XLogP1.28
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-oxoquinazolin-3-yl)hexanamide
CID 5090042
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 807598
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
3-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
2-anilino-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 172639985
N-(2-methyl-4-oxoquinazolin-3-yl)-3-phenoxybenzamide
CID 2545082
1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
CID 15697007
4-(difluoromethoxy)-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 9105716
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
4-methoxy-N-(4-oxo-2-pyridin-4-ylquinazolin-3-yl)benzamide
CID 23797785
3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10916524

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide (CID 10993571) is 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide is COc1ccc(/C=N/C(=S)NNCC(=O)Nn2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is LYNCLXNPAJNVTD-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-13-23-17-6-4-3-5-16(17)19(28)26(13)25-18(27)12-22-24-20(30)21-11-14-7-9-15(29-2)10-8-14/h3-11,22H,12H2,1-2H3,(H,24,30)(H,25,27)/b21-11+.
What are the key properties of 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 424.49 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 10993571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).