N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide

C18H20N4OS — CID 3531776

IUPACN,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
SMILESCC(C)c1ccc(-c2csc3ncn(N=CN(C)C)c(=O)c23)cc1
InChIInChI=1S/C18H20N4OS/c1-12(2)13-5-7-14(8-6-13)15-9-24-17-16(15)18(23)22(10-19-17)20-11-21(3)4/h5-12H,1-4H3
InChIKeyOFWGGXGKLMSXFM-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.60
Rot. Bonds4

About N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide

N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide (PubChem CID 3531776) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
PubChem CID3531776
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
SMILESCC(C)c1ccc(-c2csc3ncn(N=CN(C)C)c(=O)c23)cc1
InChIInChI=1S/C18H20N4OS/c1-12(2)13-5-7-14(8-6-13)15-9-24-17-16(15)18(23)22(10-19-17)20-11-21(3)4/h5-12H,1-4H3
InChIKeyOFWGGXGKLMSXFM-UHFFFAOYSA-N
XLogP3.60
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.60
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

5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide
CID 6301048
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008
3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564
12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 703940
5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 3242344
5-(4-chlorophenyl)-3-[(Z)-(3-fluorophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6045430
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17013524
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6893470

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide (CID 3531776) is N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide is CC(C)c1ccc(-c2csc3ncn(N=CN(C)C)c(=O)c23)cc1.
What is the InChIKey of N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide?
The InChIKey is OFWGGXGKLMSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12(2)13-5-7-14(8-6-13)15-9-24-17-16(15)18(23)22(10-19-17)20-11-21(3)4/h5-12H,1-4H3.
What are the key properties of N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide?
N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide has a molecular weight of 340.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide is sourced from PubChem (CID 3531776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).