3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C22H21N5OS — CID 45114792

IUPAC3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2nc(C)c(C=Nn3c(=S)[nH]c4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C22H21N5OS/c1-14-8-10-17(11-9-14)13-26-16(3)19(15(2)25-26)12-23-27-21(28)18-6-4-5-7-20(18)24-22(27)29/h4-12H,13H2,1-3H3,(H,24,29)
InChIKeyNHAXHOAOTKEBLV-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.11
Rot. Bonds4

About 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 45114792) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID45114792
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2nc(C)c(C=Nn3c(=S)[nH]c4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C22H21N5OS/c1-14-8-10-17(11-9-14)13-26-16(3)19(15(2)25-26)12-23-27-21(28)18-6-4-5-7-20(18)24-22(27)29/h4-12H,13H2,1-3H3,(H,24,29)
InChIKeyNHAXHOAOTKEBLV-UHFFFAOYSA-N
XLogP4.11
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45115458
4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114811
3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031592
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
4-[(Z)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239784
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4856529
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9238775
2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
CID 9031584
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 97423626

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 45114792) is 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(Cn2nc(C)c(C=Nn3c(=S)[nH]c4ccccc4c3=O)c2C)cc1.
What is the InChIKey of 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NHAXHOAOTKEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-8-10-17(11-9-14)13-26-16(3)19(15(2)25-26)12-23-27-21(28)18-6-4-5-7-20(18)24-22(27)29/h4-12H,13H2,1-3H3,(H,24,29).
What are the key properties of 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 45114792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).