2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C18H30N4OS — CID 111496178

IUPAC2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C18H30N4OS/c1-5-6-12-19-18(21-14-17(23)22(3)4)20-13-15(2)24-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyMRHIZACYQDSRLR-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.59
Rot. Bonds9

About 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111496178) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111496178
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C18H30N4OS/c1-5-6-12-19-18(21-14-17(23)22(3)4)20-13-15(2)24-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyMRHIZACYQDSRLR-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111980111
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111981359
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
2-[[butylamino-(4-methylpentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364190
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111496178) is 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MRHIZACYQDSRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-5-6-12-19-18(21-14-17(23)22(3)4)20-13-15(2)24-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 350.53 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111496178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).