N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

C18H31IN4OS — CID 111627825

IUPACN-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-3-19-18(20-12-7-8-14-24-2)21-13-11-17(23)22-15-16-9-5-4-6-10-16;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyNDCQFFNDCNVXQB-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.01
Rot. Bonds11

About N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111627825) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111627825
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC NameN-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-3-19-18(20-12-7-8-14-24-2)21-13-11-17(23)22-15-16-9-5-4-6-10-16;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyNDCQFFNDCNVXQB-UHFFFAOYSA-N
XLogP3.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111345368
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111626533
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111627825) is N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCCSC)NCCC(=O)NCc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is NDCQFFNDCNVXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-3-19-18(20-12-7-8-14-24-2)21-13-11-17(23)22-15-16-9-5-4-6-10-16;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111627825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).