2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide

C9H10N2O2S — CID 21410227

IUPAC2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide
SMILESNC(=O)c1ccccc1C(=O)NCS
InChIInChI=1S/C9H10N2O2S/c10-8(12)6-3-1-2-4-7(6)9(13)11-5-14/h1-4,14H,5H2,(H2,10,12)(H,11,13)
InChIKeyYRZJIOACVUWHSL-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.40
Rot. Bonds3

About 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide

2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide (PubChem CID 21410227) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide
PubChem CID21410227
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide
SMILESNC(=O)c1ccccc1C(=O)NCS
InChIInChI=1S/C9H10N2O2S/c10-8(12)6-3-1-2-4-7(6)9(13)11-5-14/h1-4,14H,5H2,(H2,10,12)(H,11,13)
InChIKeyYRZJIOACVUWHSL-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-hydroxyprop-2-enyl)benzene-1,2-dicarboxamide
CID 68860620
CID 67588186
CID 67588186
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
2-[(carbamothioylamino)carbamoyl]benzamide
CID 15536924
2-hydroxyacetic acid;2-N-prop-2-enylbenzene-1,2-dicarboxamide
CID 159607407
2-N-acetylbenzene-1,2-dicarboxamide
CID 19607558
2-carbamoylbenzoate
CID 3373391
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
benzene-1,2-dicarboxamide;piperazine
CID 159137360
2-[3-[2-(hydrazinecarbonyl)phenyl]-3-oxopropanoyl]benzohydrazide
CID 141301620
calcium bis(2-carbamoylbenzoate)
CID 158845226

Frequently Asked Questions

What is the IUPAC name of 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide (CID 21410227) is 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide is NC(=O)c1ccccc1C(=O)NCS.
What is the InChIKey of 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide?
The InChIKey is YRZJIOACVUWHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-8(12)6-3-1-2-4-7(6)9(13)11-5-14/h1-4,14H,5H2,(H2,10,12)(H,11,13).
What are the key properties of 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide?
2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide has a molecular weight of 210.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 21410227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).