3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide

C11H15N3O3S2 — CID 43546221

IUPAC3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3O3S2/c1-19(16,17)14-6-5-13-11(15)9-4-2-3-8(7-9)10(12)18/h2-4,7,14H,5-6H2,1H3,(H2,12,18)(H,13,15)
InChIKeyHRHZQMOXZQTAFH-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.40
Rot. Bonds6

About 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide

3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 43546221) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID43546221
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3O3S2/c1-19(16,17)14-6-5-13-11(15)9-4-2-3-8(7-9)10(12)18/h2-4,7,14H,5-6H2,1H3,(H2,12,18)(H,13,15)
InChIKeyHRHZQMOXZQTAFH-UHFFFAOYSA-N
XLogP-0.40
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
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3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide (CID 43546221) is 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is HRHZQMOXZQTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-19(16,17)14-6-5-13-11(15)9-4-2-3-8(7-9)10(12)18/h2-4,7,14H,5-6H2,1H3,(H2,12,18)(H,13,15).
What are the key properties of 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide?
3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 301.39 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 43546221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).