2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN4OS — CID 110038646

IUPAC2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSC1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)C1.I
InChIInChI=1S/C16H30N4OS.HI/c1-20(2)15(21)11-17-16(18-12-6-4-5-7-12)19-13-8-9-14(10-13)22-3;/h12-14H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeySAWCCASTVPRSIQ-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.45
Rot. Bonds5

About 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110038646) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110038646
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSC1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)C1.I
InChIInChI=1S/C16H30N4OS.HI/c1-20(2)15(21)11-17-16(18-12-6-4-5-7-12)19-13-8-9-14(10-13)22-3;/h12-14H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeySAWCCASTVPRSIQ-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[(butan-2-ylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038687
2-[[(2-methoxyethylamino)-[(3-methylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041818
N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041791
ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040110
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110038646) is 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CSC1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)C1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SAWCCASTVPRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-20(2)15(21)11-17-16(18-12-6-4-5-7-12)19-13-8-9-14(10-13)22-3;/h12-14H,4-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110038646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).