N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide

C12H15BrN4OS — CID 75201739

IUPACN'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1cc(N=S(C)(C)=O)cc(Br)c1C#N
InChIInChI=1S/C12H15BrN4OS/c1-17(2)8-15-12-6-9(16-19(3,4)18)5-11(13)10(12)7-14/h5-6,8H,1-4H3/b15-8+
InChIKeyRNTNBGCMZDNPEI-OVCLIPMQSA-N
MW343.25 g/mol
LogP2.90
Rot. Bonds3

About N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide

N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 75201739) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide
PubChem CID75201739
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC NameN'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1cc(N=S(C)(C)=O)cc(Br)c1C#N
InChIInChI=1S/C12H15BrN4OS/c1-17(2)8-15-12-6-9(16-19(3,4)18)5-11(13)10(12)7-14/h5-6,8H,1-4H3/b15-8+
InChIKeyRNTNBGCMZDNPEI-OVCLIPMQSA-N
XLogP2.90
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide (CID 75201739) is N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1cc(N=S(C)(C)=O)cc(Br)c1C#N.
What is the InChIKey of N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is RNTNBGCMZDNPEI-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-17(2)8-15-12-6-9(16-19(3,4)18)5-11(13)10(12)7-14/h5-6,8H,1-4H3/b15-8+.
What are the key properties of N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide?
N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 343.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 75201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).