N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide

C18H30N4OS — CID 111009265

IUPACN,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H30N4OS/c1-6-19-18(21(4)14-17(23)22(7-2)8-3)20-13-15-9-11-16(24-5)12-10-15/h9-12H,6-8,13-14H2,1-5H3,(H,19,20)
InChIKeyDUOMMPYTRIUMEX-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.67
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009265) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009265
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H30N4OS/c1-6-19-18(21(4)14-17(23)22(7-2)8-3)20-13-15-9-11-16(24-5)12-10-15/h9-12H,6-8,13-14H2,1-5H3,(H,19,20)
InChIKeyDUOMMPYTRIUMEX-UHFFFAOYSA-N
XLogP2.67
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010085
4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbenzamide
CID 78816760
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009309
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide (CID 111009265) is N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccc(SC)cc1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is DUOMMPYTRIUMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-6-19-18(21(4)14-17(23)22(7-2)8-3)20-13-15-9-11-16(24-5)12-10-15/h9-12H,6-8,13-14H2,1-5H3,(H,19,20).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 350.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).