1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C9H19N3O3S — CID 117234622

IUPAC1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c10-3-1-4-11-9(13)12-6-8-2-5-16(14,15)7-8/h8H,1-7,10H2,(H2,11,12,13)
InChIKeyIMIYYRBLNLXELU-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.93
Rot. Bonds5

About 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 117234622) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID117234622
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c10-3-1-4-11-9(13)12-6-8-2-5-16(14,15)7-8/h8H,1-7,10H2,(H2,11,12,13)
InChIKeyIMIYYRBLNLXELU-UHFFFAOYSA-N
XLogP-0.93
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
CID 94067645

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 117234622) is 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is NCCCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is IMIYYRBLNLXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c10-3-1-4-11-9(13)12-6-8-2-5-16(14,15)7-8/h8H,1-7,10H2,(H2,11,12,13).
What are the key properties of 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 249.34 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 117234622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).