3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H37N5O3S — CID 110998545

IUPAC3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H37N5O3S/c1-5-23(6-2)12-7-8-15(3)21-18(19-4)20-11-9-17(24)22-16-10-13-27(25,26)14-16/h15-16H,5-14H2,1-4H3,(H,22,24)(H2,19,20,21)
InChIKeyCJOSLLOHFDTHOE-UHFFFAOYSA-N
MW403.59 g/mol
LogP0.36
Rot. Bonds11

About 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110998545) has the molecular formula C18H37N5O3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110998545
Molecular FormulaC18H37N5O3S
Molecular Weight403.59 g/mol
Exact Mass403.26
IUPAC Name3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H37N5O3S/c1-5-23(6-2)12-7-8-15(3)21-18(19-4)20-11-9-17(24)22-16-10-13-27(25,26)14-16/h15-16H,5-14H2,1-4H3,(H,22,24)(H2,19,20,21)
InChIKeyCJOSLLOHFDTHOE-UHFFFAOYSA-N
XLogP0.36
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 50.36
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'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111203293
1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111000160
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 110999737
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111652236
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456
N-cyclopropyl-4-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]butanamide
CID 111195048
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610979
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 110998545) is 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is CJOSLLOHFDTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3S/c1-5-23(6-2)12-7-8-15(3)21-18(19-4)20-11-9-17(24)22-16-10-13-27(25,26)14-16/h15-16H,5-14H2,1-4H3,(H,22,24)(H2,19,20,21).
What are the key properties of 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 403.59 g/mol, XLogP of 0.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110998545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).