N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide

C16H33N5O4S — CID 111652236

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCCN(C)CCCOC
InChIInChI=1S/C16H33N5O4S/c1-17-16(19-8-10-21(2)9-4-11-25-3)18-7-5-15(22)20-14-6-12-26(23,24)13-14/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19)
InChIKeyBFRYREOEDTZYQT-UHFFFAOYSA-N
MW391.54 g/mol
LogP-1.19
Rot. Bonds11

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111652236) has the molecular formula C16H33N5O4S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111652236
Molecular FormulaC16H33N5O4S
Molecular Weight391.54 g/mol
Exact Mass391.23
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCCN(C)CCCOC
InChIInChI=1S/C16H33N5O4S/c1-17-16(19-8-10-21(2)9-4-11-25-3)18-7-5-15(22)20-14-6-12-26(23,24)13-14/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19)
InChIKeyBFRYREOEDTZYQT-UHFFFAOYSA-N
XLogP-1.19
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140676
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110998545
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
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
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-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111652236) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NCCN(C)CCCOC.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is BFRYREOEDTZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O4S/c1-17-16(19-8-10-21(2)9-4-11-25-3)18-7-5-15(22)20-14-6-12-26(23,24)13-14/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 391.54 g/mol, XLogP of -1.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111652236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).