2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H31IN4OS2 — CID 110042577

IUPAC2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCSC1CCCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1.I
InChIInChI=1S/C18H30N4OS2.HI/c1-4-24-15-8-5-7-14(11-15)21-18(20-13-17(23)22(2)3)19-12-16-9-6-10-25-16;/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNULZPAWCLVDBFF-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.55
Rot. Bonds7

About 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042577) has the molecular formula C18H31IN4OS2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042577
Molecular FormulaC18H31IN4OS2
Molecular Weight510.51 g/mol
Exact Mass510.10
IUPAC Name2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCSC1CCCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1.I
InChIInChI=1S/C18H30N4OS2.HI/c1-4-24-15-8-5-7-14(11-15)21-18(20-13-17(23)22(2)3)19-12-16-9-6-10-25-16;/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNULZPAWCLVDBFF-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110056719
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042583
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043582
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042592
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042577) is 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCSC1CCCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1.I.
What is the InChIKey of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NULZPAWCLVDBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS2.HI/c1-4-24-15-8-5-7-14(11-15)21-18(20-13-17(23)22(2)3)19-12-16-9-6-10-25-16;/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 510.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).