N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide

C15H24N4OS — CID 111346125

IUPACN,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCSC)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C15H24N4OS/c1-16-15(17-9-10-21-4)18-11-12-5-7-13(8-6-12)14(20)19(2)3/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyLMTFTURZUKVFEC-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.42
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111346125) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111346125
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCSC)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C15H24N4OS/c1-16-15(17-9-10-21-4)18-11-12-5-7-13(8-6-12)14(20)19(2)3/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyLMTFTURZUKVFEC-UHFFFAOYSA-N
XLogP1.42
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.42
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

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873979
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide (CID 111346125) is N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCSC)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is LMTFTURZUKVFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-16-15(17-9-10-21-4)18-11-12-5-7-13(8-6-12)14(20)19(2)3/h5-8H,9-11H2,1-4H3,(H2,16,17,18).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 308.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111346125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).