2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide

C12H17N3OS — CID 114233800

IUPAC2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
SMILES[H]/N=C(\N)c1ccc(CSCC(=O)NCC)cc1
InChIInChI=1S/C12H17N3OS/c1-2-15-11(16)8-17-7-9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyRAMDGSOYWXTSRP-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.34
Rot. Bonds6

About 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide

2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide (PubChem CID 114233800) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
PubChem CID114233800
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
SMILES[H]/N=C(\N)c1ccc(CSCC(=O)NCC)cc1
InChIInChI=1S/C12H17N3OS/c1-2-15-11(16)8-17-7-9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyRAMDGSOYWXTSRP-UHFFFAOYSA-N
XLogP1.34
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.34
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

2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
CID 114233745
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 66113210
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 78786747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide (CID 114233800) is 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide is [H]/N=C(\N)c1ccc(CSCC(=O)NCC)cc1.
What is the InChIKey of 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide?
The InChIKey is RAMDGSOYWXTSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-15-11(16)8-17-7-9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16).
What are the key properties of 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide?
2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide has a molecular weight of 251.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide is sourced from PubChem (CID 114233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).