N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide

C12H26N4OS — CID 111627740

IUPACN,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCCSC)NCCC(=O)N(C)C
InChIInChI=1S/C12H26N4OS/c1-13-12(14-8-5-6-10-18-4)15-9-7-11(17)16(2)3/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyYOAMQSOOSDOPBU-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.77
Rot. Bonds8

About N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide

N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide (PubChem CID 111627740) has the molecular formula C12H26N4OS and a molecular weight of 274.43 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
PubChem CID111627740
Molecular FormulaC12H26N4OS
Molecular Weight274.43 g/mol
Exact Mass274.18
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCCSC)NCCC(=O)N(C)C
InChIInChI=1S/C12H26N4OS/c1-13-12(14-8-5-6-10-18-4)15-9-7-11(17)16(2)3/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyYOAMQSOOSDOPBU-UHFFFAOYSA-N
XLogP0.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.77
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

N,N-dimethyl-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide
CID 111344577
N,N-dimethyl-3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propanamide
CID 111942467
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
N,N-dimethyl-3-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111178184
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide (CID 111627740) is N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide is C/N=C(\NCCCCSC)NCCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The InChIKey is YOAMQSOOSDOPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS/c1-13-12(14-8-5-6-10-18-4)15-9-7-11(17)16(2)3/h5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide has a molecular weight of 274.43 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111627740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).