1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea

C9H18N2O4S — CID 117235123

IUPAC1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-6-8-2-1-5-16(14,15)7-8/h8,12H,1-7H2,(H2,10,11,13)
InChIKeyIIYZAZLTSOYQTF-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.90
Rot. Bonds4

About 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea

1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea (PubChem CID 117235123) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
PubChem CID117235123
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-6-8-2-1-5-16(14,15)7-8/h8,12H,1-7H2,(H2,10,11,13)
InChIKeyIIYZAZLTSOYQTF-UHFFFAOYSA-N
XLogP-0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235156
1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
1-(cyclopentylmethyl)-3-(5-hydroxypentyl)urea
CID 108902594

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea (CID 117235123) is 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is IIYZAZLTSOYQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-6-8-2-1-5-16(14,15)7-8/h8,12H,1-7H2,(H2,10,11,13).
What are the key properties of 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea?
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea has a molecular weight of 250.32 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 117235123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).