2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide

C12H17N3OS — CID 114233745

IUPAC2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
SMILES[H]/N=C(\N)c1ccc(SCC(=O)NCCC)cc1
InChIInChI=1S/C12H17N3OS/c1-2-7-15-11(16)8-17-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyUTOMRPDULWKOGI-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.59
Rot. Bonds6

About 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide

2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide (PubChem CID 114233745) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
PubChem CID114233745
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
SMILES[H]/N=C(\N)c1ccc(SCC(=O)NCCC)cc1
InChIInChI=1S/C12H17N3OS/c1-2-7-15-11(16)8-17-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyUTOMRPDULWKOGI-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
CID 82165584
2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
CID 114234815
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
4-hexanoylbenzenecarboximidamide
CID 57228852
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-propylpropanamide
CID 8733653
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
N-(3-aminopropyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 119405825
methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
CID 67878703
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide?
The IUPAC name of 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide (CID 114233745) is 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide?
The canonical SMILES for 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide is [H]/N=C(\N)c1ccc(SCC(=O)NCCC)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide?
The InChIKey is UTOMRPDULWKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-7-15-11(16)8-17-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3,(H3,13,14)(H,15,16).
What are the key properties of 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide?
2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide has a molecular weight of 251.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide is sourced from PubChem (CID 114233745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).