2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C15H28N4OS — CID 99854970

IUPAC2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)N[C@H]1CCCSC1
InChIInChI=1S/C15H28N4OS/c1-19(2)14(20)10-16-15(17-12-6-3-4-7-12)18-13-8-5-9-21-11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyVWKQMEYCZHFEDW-ZDUSSCGKSA-N
MW312.48 g/mol
LogP1.45
Rot. Bonds4

About 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 99854970) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID99854970
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)N[C@H]1CCCSC1
InChIInChI=1S/C15H28N4OS/c1-19(2)14(20)10-16-15(17-12-6-3-4-7-12)18-13-8-5-9-21-11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyVWKQMEYCZHFEDW-ZDUSSCGKSA-N
XLogP1.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.45
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'}

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Related Compounds

2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112045761
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112045762
2-[[N-(3-ethylsulfanylcyclopentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112057602
2-[[N-(3-ethylsulfanylcyclopentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112057603
2-[[(cyclopentylamino)-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 86815306
2-[[(cyclopentylamino)-[[(3R)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 99854969
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109439286
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 109439287
N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484595
N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 109484596
N,2-diethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)thiomorpholine-4-carboximidamide
CID 109484818
N-ethyl-2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]acetamide;hydroiodide
CID 109485152

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 99854970) is 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NC1CCCC1)N[C@H]1CCCSC1.
What is the InChIKey of 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VWKQMEYCZHFEDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-19(2)14(20)10-16-15(17-12-6-3-4-7-12)18-13-8-5-9-21-11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 312.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[[(3S)-thian-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 99854970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).