N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

C21H29FN4O2S — CID 111774744

IUPACN-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCNC(=O)c1occc1C
InChIInChI=1S/C21H29FN4O2S/c1-3-23-21(26-13-5-15-29-18-8-6-17(22)7-9-18)25-12-4-11-24-20(27)19-16(2)10-14-28-19/h6-10,14H,3-5,11-13,15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHRDHMAXVTBUJKI-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.58
Rot. Bonds11

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

N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111774744) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111774744
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC NameN-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCNC(=O)c1occc1C
InChIInChI=1S/C21H29FN4O2S/c1-3-23-21(26-13-5-15-29-18-8-6-17(22)7-9-18)25-12-4-11-24-20(27)19-16(2)10-14-28-19/h6-10,14H,3-5,11-13,15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHRDHMAXVTBUJKI-UHFFFAOYSA-N
XLogP3.58
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111775922
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
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-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (CID 111774744) is N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCNC(=O)c1occc1C.
What is the InChIKey of N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is HRDHMAXVTBUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-3-23-21(26-13-5-15-29-18-8-6-17(22)7-9-18)25-12-4-11-24-20(27)19-16(2)10-14-28-19/h6-10,14H,3-5,11-13,15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111774744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).