N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide

C17H33IN4OS — CID 111530760

IUPACN-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C17H32N4OS.HI/c1-3-18-17(21-14-8-9-15(12-14)23-2)19-11-10-16(22)20-13-6-4-5-7-13;/h13-15H,3-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyFNVOEQUITKOLBH-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.89
Rot. Bonds7

About N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111530760) has the molecular formula C17H33IN4OS and a molecular weight of 468.45 g/mol. Its IUPAC name is N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
PubChem CID111530760
Molecular FormulaC17H33IN4OS
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC NameN-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C17H32N4OS.HI/c1-3-18-17(21-14-8-9-15(12-14)23-2)19-11-10-16(22)20-13-6-4-5-7-13;/h13-15H,3-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyFNVOEQUITKOLBH-UHFFFAOYSA-N
XLogP2.89
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110992518
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
N-cyclopentyl-3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanamide
CID 136925442
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
N-tert-butyl-2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]acetamide
CID 111528369
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide (CID 111530760) is N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCC1)NC1CCC(SC)C1.I.
What is the InChIKey of N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is FNVOEQUITKOLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS.HI/c1-3-18-17(21-14-8-9-15(12-14)23-2)19-11-10-16(22)20-13-6-4-5-7-13;/h13-15H,3-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 468.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).