N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide

C18H29FN4OS — CID 111310826

IUPACN-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCNC(=O)C(C)C
InChIInChI=1S/C18H29FN4OS/c1-4-20-18(23-12-11-21-17(24)14(2)3)22-10-5-13-25-16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyNKVAFKDZZXXRTD-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.64
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111310826) has the molecular formula C18H29FN4OS and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111310826
Molecular FormulaC18H29FN4OS
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC NameN-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCNC(=O)C(C)C
InChIInChI=1S/C18H29FN4OS/c1-4-20-18(23-12-11-21-17(24)14(2)3)22-10-5-13-25-16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyNKVAFKDZZXXRTD-UHFFFAOYSA-N
XLogP2.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine
CID 111311382
N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111774744
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111311579
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667364

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111310826) is N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCCSc1ccc(F)cc1)NCCNC(=O)C(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is NKVAFKDZZXXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4OS/c1-4-20-18(23-12-11-21-17(24)14(2)3)22-10-5-13-25-16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 368.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111310826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).