3-(isothiocyanatomethyl)-N-methylbenzamide

C10H10N2OS — CID 16664203

IUPAC3-(isothiocyanatomethyl)-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN=C=S)c1
InChIInChI=1S/C10H10N2OS/c1-11-10(13)9-4-2-3-8(5-9)6-12-7-14/h2-5H,6H2,1H3,(H,11,13)
InChIKeyMRKDUJXHVZXCGS-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.65
Rot. Bonds3

About 3-(isothiocyanatomethyl)-N-methylbenzamide

3-(isothiocyanatomethyl)-N-methylbenzamide (PubChem CID 16664203) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-N-methylbenzamide
PubChem CID16664203
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(isothiocyanatomethyl)-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN=C=S)c1
InChIInChI=1S/C10H10N2OS/c1-11-10(13)9-4-2-3-8(5-9)6-12-7-14/h2-5H,6H2,1H3,(H,11,13)
InChIKeyMRKDUJXHVZXCGS-UHFFFAOYSA-N
XLogP1.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-methylbenzamide
CID 59115297
3-[[bis(dimethylamino)methylideneamino]methyl]-N-methylbenzamide
CID 111058827
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
N-methyl-3-[[[(1R)-1-(4-methylphenyl)propyl]amino]methyl]benzamide
CID 97230696
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
3-[(ethenylamino)methyl]-N-methylbenzamide
CID 156799319
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801

Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-N-methylbenzamide?
The IUPAC name of 3-(isothiocyanatomethyl)-N-methylbenzamide (CID 16664203) is 3-(isothiocyanatomethyl)-N-methylbenzamide.
What is the SMILES notation for 3-(isothiocyanatomethyl)-N-methylbenzamide?
The canonical SMILES for 3-(isothiocyanatomethyl)-N-methylbenzamide is CNC(=O)c1cccc(CN=C=S)c1.
What is the InChIKey of 3-(isothiocyanatomethyl)-N-methylbenzamide?
The InChIKey is MRKDUJXHVZXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-11-10(13)9-4-2-3-8(5-9)6-12-7-14/h2-5H,6H2,1H3,(H,11,13).
What are the key properties of 3-(isothiocyanatomethyl)-N-methylbenzamide?
3-(isothiocyanatomethyl)-N-methylbenzamide has a molecular weight of 206.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-N-methylbenzamide is sourced from PubChem (CID 16664203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).