[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate

C13H20IN5S — CID 163785033

IUPAC[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(/SC(/N=N/c1ccc(N(C)C)cc1)=I\C)N(C)C
InChIInChI=1S/C13H20IN5S/c1-14-12(20-13(15)19(4)5)17-16-10-6-8-11(9-7-10)18(2)3/h6-9,15H,1-5H3/b15-13+,17-16+
InChIKeyIRWOHHNPSBDWFX-TZSXFDEBSA-N
MW405.31 g/mol
LogP3.75
Rot. Bonds4

About [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate

[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate (PubChem CID 163785033) has the molecular formula C13H20IN5S and a molecular weight of 405.31 g/mol. Its IUPAC name is [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate
PubChem CID163785033
Molecular FormulaC13H20IN5S
Molecular Weight405.31 g/mol
Exact Mass405.05
IUPAC Name[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(/SC(/N=N/c1ccc(N(C)C)cc1)=I\C)N(C)C
InChIInChI=1S/C13H20IN5S/c1-14-12(20-13(15)19(4)5)17-16-10-6-8-11(9-7-10)18(2)3/h6-9,15H,1-5H3/b15-13+,17-16+
InChIKeyIRWOHHNPSBDWFX-TZSXFDEBSA-N
XLogP3.75
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate?
The IUPAC name of [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate (CID 163785033) is [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate.
What is the SMILES notation for [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate?
The canonical SMILES for [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate is [H]/N=C(/SC(/N=N/c1ccc(N(C)C)cc1)=I\C)N(C)C.
What is the InChIKey of [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate?
The InChIKey is IRWOHHNPSBDWFX-TZSXFDEBSA-N. The full InChI is InChI=1S/C13H20IN5S/c1-14-12(20-13(15)19(4)5)17-16-10-6-8-11(9-7-10)18(2)3/h6-9,15H,1-5H3/b15-13+,17-16+.
What are the key properties of [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate?
[[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate has a molecular weight of 405.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(dimethylamino)phenyl]diazenyl]-(methyl-λ3-iodanylidene)methyl] N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 163785033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).