4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C21H21F6N5O5S — CID 87591344

IUPAC4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NCCSc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21;2*3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23);2*(H,6,7)
InChIKeyFFGBMSDAQRHIJF-UHFFFAOYSA-N
MW569.48 g/mol
LogP3.04
Rot. Bonds7

About 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87591344) has the molecular formula C21H21F6N5O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87591344
Molecular FormulaC21H21F6N5O5S
Molecular Weight569.48 g/mol
Exact Mass569.12
IUPAC Name4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NCCSc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21;2*3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23);2*(H,6,7)
InChIKeyFFGBMSDAQRHIJF-UHFFFAOYSA-N
XLogP3.04
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 53.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

(2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)
CID 158294285
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 67798104
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
N-[2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]ethyl]-4-ethanimidoylbenzamide
CID 142215662
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87591344) is 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NCCSc2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FFGBMSDAQRHIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.2C2HF3O2/c18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21;2*3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23);2*(H,6,7).
What are the key properties of 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87591344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).