N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide

C17H18N4OS — CID 6301048

IUPACN,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide
SMILESCc1ccc(-c2csc3nc(C)n(/N=C\N(C)C)c(=O)c23)cc1
InChIInChI=1S/C17H18N4OS/c1-11-5-7-13(8-6-11)14-9-23-16-15(14)17(22)21(12(2)19-16)18-10-20(3)4/h5-10H,1-4H3/b18-10-
InChIKeySWVHMMRMIULNDA-ZDLGFXPLSA-N
MW326.43 g/mol
LogP3.09
Rot. Bonds3

About N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide

N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide (PubChem CID 6301048) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide
PubChem CID6301048
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide
SMILESCc1ccc(-c2csc3nc(C)n(/N=C\N(C)C)c(=O)c23)cc1
InChIInChI=1S/C17H18N4OS/c1-11-5-7-13(8-6-11)14-9-23-16-15(14)17(22)21(12(2)19-16)18-10-20(3)4/h5-10H,1-4H3/b18-10-
InChIKeySWVHMMRMIULNDA-ZDLGFXPLSA-N
XLogP3.09
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide (CID 6301048) is N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide is Cc1ccc(-c2csc3nc(C)n(/N=C\N(C)C)c(=O)c23)cc1.
What is the InChIKey of N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The InChIKey is SWVHMMRMIULNDA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-5-7-13(8-6-11)14-9-23-16-15(14)17(22)21(12(2)19-16)18-10-20(3)4/h5-10H,1-4H3/b18-10-.
What are the key properties of N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide?
N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide has a molecular weight of 326.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide is sourced from PubChem (CID 6301048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).