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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Related Compounds

3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2237864
2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 138041583
N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
CID 3531776
[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate
CID 6900977
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-methyl-5-(4-methylphenyl)-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-one
CID 39163546
2-amino-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055587
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
CID 2393302
2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 1184262

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).