2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide

C13H19N3OS — CID 114233763

IUPAC2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide
SMILES[H]/N=C(\N)c1cccc(C)c1SCC(=O)NC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-18-12-9(3)5-4-6-10(12)13(14)15/h4-6,8H,7H2,1-3H3,(H3,14,15)(H,16,17)
InChIKeyTXSFLOOBZKSLJA-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.90
Rot. Bonds5

About 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide

2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 114233763) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide
PubChem CID114233763
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide
SMILES[H]/N=C(\N)c1cccc(C)c1SCC(=O)NC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-18-12-9(3)5-4-6-10(12)13(14)15/h4-6,8H,7H2,1-3H3,(H3,14,15)(H,16,17)
InChIKeyTXSFLOOBZKSLJA-UHFFFAOYSA-N
XLogP1.90
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 107111025
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-(2-amino-2-oxoethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9295788
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
CID 65212140
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110403
3-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 107110148
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 64665108

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide (CID 114233763) is 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide is [H]/N=C(\N)c1cccc(C)c1SCC(=O)NC(C)C.
What is the InChIKey of 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is TXSFLOOBZKSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-18-12-9(3)5-4-6-10(12)13(14)15/h4-6,8H,7H2,1-3H3,(H3,14,15)(H,16,17).
What are the key properties of 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide?
2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 265.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 114233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).