3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C11H25IN4OS — CID 111345278

IUPAC3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/C)NCCSC.I
InChIInChI=1S/C11H24N4OS.HI/c1-4-6-13-10(16)5-7-14-11(12-2)15-8-9-17-3;/h4-9H2,1-3H3,(H,13,16)(H2,12,14,15);1H
InChIKeyTWWXBTUGAZCVOV-UHFFFAOYSA-N
MW388.32 g/mol
LogP1.05
Rot. Bonds8

About 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111345278) has the molecular formula C11H25IN4OS and a molecular weight of 388.32 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111345278
Molecular FormulaC11H25IN4OS
Molecular Weight388.32 g/mol
Exact Mass388.08
IUPAC Name3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/C)NCCSC.I
InChIInChI=1S/C11H24N4OS.HI/c1-4-6-13-10(16)5-7-14-11(12-2)15-8-9-17-3;/h4-9H2,1-3H3,(H,13,16)(H2,12,14,15);1H
InChIKeyTWWXBTUGAZCVOV-UHFFFAOYSA-N
XLogP1.05
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 51.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 110917952
3-methylsulfanyl-N-propylpropanamide
CID 60637635
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
CID 110983294
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
N,N-dimethyl-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide
CID 111344577
3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111605384
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111344180
3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111360170

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111345278) is 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/C)NCCSC.I.
What is the InChIKey of 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is TWWXBTUGAZCVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4OS.HI/c1-4-6-13-10(16)5-7-14-11(12-2)15-8-9-17-3;/h4-9H2,1-3H3,(H,13,16)(H2,12,14,15);1H.
What are the key properties of 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 388.32 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111345278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).