N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide

C18H29IN4OS — CID 110042616

IUPACN,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NC1CCCSC1.I
InChIInChI=1S/C18H28N4OS.HI/c1-22(2)17(23)13-20-18(21-16-9-6-12-24-14-16)19-11-10-15-7-4-3-5-8-15;/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWFUYVZNXZXUTGI-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.37
Rot. Bonds6

About N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110042616) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110042616
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC NameN,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NC1CCCSC1.I
InChIInChI=1S/C18H28N4OS.HI/c1-22(2)17(23)13-20-18(21-16-9-6-12-24-14-16)19-11-10-15-7-4-3-5-8-15;/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWFUYVZNXZXUTGI-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.37
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'}

Analyze N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110039543
2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042602
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038895
N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110047505
N,N-dimethyl-2-[[(2-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110041001
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110048919
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
N,N-dimethyl-2-[[(2-phenylethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039297
2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048271

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide (CID 110042616) is N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)NC1CCCSC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is WFUYVZNXZXUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-22(2)17(23)13-20-18(21-16-9-6-12-24-14-16)19-11-10-15-7-4-3-5-8-15;/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110042616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).