2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide

C14H24N4OS — CID 111350666

IUPAC2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCCc1cccs1
InChIInChI=1S/C14H24N4OS/c1-11(2)13(19)16-8-9-18-14(15-3)17-7-6-12-5-4-10-20-12/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyDEMPZKJUFHQPPS-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.23
Rot. Bonds7

About 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111350666) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
PubChem CID111350666
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCCc1cccs1
InChIInChI=1S/C14H24N4OS/c1-11(2)13(19)16-8-9-18-14(15-3)17-7-6-12-5-4-10-20-12/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyDEMPZKJUFHQPPS-UHFFFAOYSA-N
XLogP1.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
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

3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111348848
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111692354
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide (CID 111350666) is 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)C)NCCc1cccs1.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is DEMPZKJUFHQPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-11(2)13(19)16-8-9-18-14(15-3)17-7-6-12-5-4-10-20-12/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H2,15,17,18).
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 296.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111350666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).