1-butyl-3-(1,1-dioxothian-4-yl)urea

C10H20N2O3S — CID 115585815

IUPAC1-butyl-3-(1,1-dioxothian-4-yl)urea
SMILESCCCCNC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-9-4-7-16(14,15)8-5-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyPGQADLTXQKCSIX-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.66
Rot. Bonds4

About 1-butyl-3-(1,1-dioxothian-4-yl)urea

1-butyl-3-(1,1-dioxothian-4-yl)urea (PubChem CID 115585815) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dioxothian-4-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1,1-dioxothian-4-yl)urea
PubChem CID115585815
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-butyl-3-(1,1-dioxothian-4-yl)urea
SMILESCCCCNC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-9-4-7-16(14,15)8-5-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyPGQADLTXQKCSIX-UHFFFAOYSA-N
XLogP0.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-butyl-3-(oxolan-3-yl)urea
CID 115755742
1-cyclopentyl-3-propylurea
CID 14343339
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
1-butyl-3-(3-methoxycyclopentyl)urea
CID 103082290
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
CID 61201471
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,1-dioxothian-4-yl)urea?
The IUPAC name of 1-butyl-3-(1,1-dioxothian-4-yl)urea (CID 115585815) is 1-butyl-3-(1,1-dioxothian-4-yl)urea.
What is the SMILES notation for 1-butyl-3-(1,1-dioxothian-4-yl)urea?
The canonical SMILES for 1-butyl-3-(1,1-dioxothian-4-yl)urea is CCCCNC(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-butyl-3-(1,1-dioxothian-4-yl)urea?
The InChIKey is PGQADLTXQKCSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-9-4-7-16(14,15)8-5-9/h9H,2-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(1,1-dioxothian-4-yl)urea?
1-butyl-3-(1,1-dioxothian-4-yl)urea has a molecular weight of 248.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dioxothian-4-yl)urea is sourced from PubChem (CID 115585815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).