3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C12H27IN4OS — CID 111344168

IUPAC3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCSC)NCCC(=O)NC(C)C.I
InChIInChI=1S/C12H26N4OS.HI/c1-5-13-12(15-8-9-18-4)14-7-6-11(17)16-10(2)3;/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15);1H
InChIKeyLZHZGYSCCGSABH-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.44
Rot. Bonds8

About 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111344168) has the molecular formula C12H27IN4OS and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111344168
Molecular FormulaC12H27IN4OS
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCSC)NCCC(=O)NC(C)C.I
InChIInChI=1S/C12H26N4OS.HI/c1-5-13-12(15-8-9-18-4)14-7-6-11(17)16-10(2)3;/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15);1H
InChIKeyLZHZGYSCCGSABH-UHFFFAOYSA-N
XLogP1.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.44
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

N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111345368
3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111187811
3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111372688
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111904744
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111391123
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111344168) is 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCSC)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is LZHZGYSCCGSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS.HI/c1-5-13-12(15-8-9-18-4)14-7-6-11(17)16-10(2)3;/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15);1H.
What are the key properties of 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 402.35 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111344168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).