N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C19H31IN4OS — CID 111927627

IUPACN-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCSCc1ccc(C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H30N4OS.HI/c1-3-20-19(22-11-10-21-18(24)17-8-9-17)23-12-13-25-14-16-6-4-15(2)5-7-16;/h4-7,17H,3,8-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyOMYXOLAUTCGCDC-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.93
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927627) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927627
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC NameN-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCSCc1ccc(C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H30N4OS.HI/c1-3-20-19(22-11-10-21-18(24)17-8-9-17)23-12-13-25-14-16-6-4-15(2)5-7-16;/h4-7,17H,3,8-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyOMYXOLAUTCGCDC-UHFFFAOYSA-N
XLogP2.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.93
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-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929258
N-[2-[[N'-[2-(2,6-dichlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927507
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927627) is N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCSCc1ccc(C)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is OMYXOLAUTCGCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-3-20-19(22-11-10-21-18(24)17-8-9-17)23-12-13-25-14-16-6-4-15(2)5-7-16;/h4-7,17H,3,8-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 2.93, 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'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).