N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C14H29IN4O3S2 — CID 111610979

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)(C)SC.I
InChIInChI=1S/C14H28N4O3S2.HI/c1-14(2,22-4)10-17-13(15-3)16-7-5-12(19)18-11-6-8-23(20,21)9-11;/h11H,5-10H2,1-4H3,(H,18,19)(H2,15,16,17);1H
InChIKeyLSWLGLYWWAUSRH-UHFFFAOYSA-N
MW492.45 g/mol
LogP0.60
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111610979) has the molecular formula C14H29IN4O3S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111610979
Molecular FormulaC14H29IN4O3S2
Molecular Weight492.45 g/mol
Exact Mass492.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)(C)SC.I
InChIInChI=1S/C14H28N4O3S2.HI/c1-14(2,22-4)10-17-13(15-3)16-7-5-12(19)18-11-6-8-23(20,21)9-11;/h11H,5-10H2,1-4H3,(H,18,19)(H2,15,16,17);1H
InChIKeyLSWLGLYWWAUSRH-UHFFFAOYSA-N
XLogP0.60
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
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CID 111971069
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111203293
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
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CID 111141602
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111940439
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111652236
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111610979) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)(C)SC.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is LSWLGLYWWAUSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S2.HI/c1-14(2,22-4)10-17-13(15-3)16-7-5-12(19)18-11-6-8-23(20,21)9-11;/h11H,5-10H2,1-4H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).