3-[methyl(methylsulfanyl)amino]benzenecarboximidate

C9H11N2OS- — CID 170616678

IUPAC3-[methyl(methylsulfanyl)amino]benzenecarboximidate
SMILES[H]/N=C(\[O-])c1cccc(N(C)SC)c1
InChIInChI=1S/C9H12N2OS/c1-11(13-2)8-5-3-4-7(6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)/p-1
InChIKeyGTVFSKKGHULZRV-UHFFFAOYSA-M
MW195.27 g/mol
LogP1.09
Rot. Bonds3

About 3-[methyl(methylsulfanyl)amino]benzenecarboximidate

3-[methyl(methylsulfanyl)amino]benzenecarboximidate (PubChem CID 170616678) has the molecular formula C9H11N2OS- and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-[methyl(methylsulfanyl)amino]benzenecarboximidate.

Molecular Properties

Compound Name3-[methyl(methylsulfanyl)amino]benzenecarboximidate
PubChem CID170616678
Molecular FormulaC9H11N2OS-
Molecular Weight195.27 g/mol
Exact Mass195.06
IUPAC Name3-[methyl(methylsulfanyl)amino]benzenecarboximidate
SMILES[H]/N=C(\[O-])c1cccc(N(C)SC)c1
InChIInChI=1S/C9H12N2OS/c1-11(13-2)8-5-3-4-7(6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)/p-1
InChIKeyGTVFSKKGHULZRV-UHFFFAOYSA-M
XLogP1.09
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate
CID 171651709
3-[methyl(propyl)amino]benzenecarboximidamide
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CID 14534104
3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen
CID 159516750
benzene-1,4-dicarboximidate;iron(2+);hydrochloride
CID 175040319
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-(1-aminoethenyl)-N,N-dimethylaniline
CID 163229020
3-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 62969953
2-amino-1-[3-(dimethylamino)phenyl]propan-1-one
CID 57002275

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfanyl)amino]benzenecarboximidate?
The IUPAC name of 3-[methyl(methylsulfanyl)amino]benzenecarboximidate (CID 170616678) is 3-[methyl(methylsulfanyl)amino]benzenecarboximidate.
What is the SMILES notation for 3-[methyl(methylsulfanyl)amino]benzenecarboximidate?
The canonical SMILES for 3-[methyl(methylsulfanyl)amino]benzenecarboximidate is [H]/N=C(\[O-])c1cccc(N(C)SC)c1.
What is the InChIKey of 3-[methyl(methylsulfanyl)amino]benzenecarboximidate?
The InChIKey is GTVFSKKGHULZRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2OS/c1-11(13-2)8-5-3-4-7(6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)/p-1.
What are the key properties of 3-[methyl(methylsulfanyl)amino]benzenecarboximidate?
3-[methyl(methylsulfanyl)amino]benzenecarboximidate has a molecular weight of 195.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfanyl)amino]benzenecarboximidate is sourced from PubChem (CID 170616678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).