N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide

C18H18Cl2N8S — CID 12736066

IUPACN'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(/N=C/N(C)C)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1
InChIInChI=1S/C18H18Cl2N8S/c1-27(2)9-22-17-15-16(25-18(26-17)23-10-28(3)4)21-8-14(24-15)29-11-5-6-12(19)13(20)7-11/h5-10H,1-4H3/b22-9+,23-10+
InChIKeyPNQCEOXWZYHHGF-HHAMRVRLSA-N
MW449.37 g/mol
LogP4.32
Rot. Bonds6

About N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide

N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 12736066) has the molecular formula C18H18Cl2N8S and a molecular weight of 449.37 g/mol. Its IUPAC name is N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID12736066
Molecular FormulaC18H18Cl2N8S
Molecular Weight449.37 g/mol
Exact Mass448.08
IUPAC NameN'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(/N=C/N(C)C)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1
InChIInChI=1S/C18H18Cl2N8S/c1-27(2)9-22-17-15-16(25-18(26-17)23-10-28(3)4)21-8-14(24-15)29-11-5-6-12(19)13(20)7-11/h5-10H,1-4H3/b22-9+,23-10+
InChIKeyPNQCEOXWZYHHGF-HHAMRVRLSA-N
XLogP4.32
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide (CID 12736066) is N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(/N=C/N(C)C)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1.
What is the InChIKey of N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is PNQCEOXWZYHHGF-HHAMRVRLSA-N. The full InChI is InChI=1S/C18H18Cl2N8S/c1-27(2)9-22-17-15-16(25-18(26-17)23-10-28(3)4)21-8-14(24-15)29-11-5-6-12(19)13(20)7-11/h5-10H,1-4H3/b22-9+,23-10+.
What are the key properties of N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide?
N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 449.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3,4-dichlorophenyl)sulfanyl-2-[(E)-dimethylaminomethylideneamino]pteridin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 12736066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).