1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea

C9H18N2O4S — CID 117234633

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-7-8-1-5-16(14,15)6-2-8/h8,12H,1-7H2,(H2,10,11,13)
InChIKeyMLTAPXWJEGVXOY-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.90
Rot. Bonds4

About 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea

1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea (PubChem CID 117234633) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
PubChem CID117234633
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-7-8-1-5-16(14,15)6-2-8/h8,12H,1-7H2,(H2,10,11,13)
InChIKeyMLTAPXWJEGVXOY-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-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 100686703
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 97244275
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-(cyclopentylmethyl)-3-(5-hydroxypentyl)urea
CID 108902594
1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
CID 100690689
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea (CID 117234633) is 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is MLTAPXWJEGVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c12-4-3-10-9(13)11-7-8-1-5-16(14,15)6-2-8/h8,12H,1-7H2,(H2,10,11,13).
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea?
1-[(1,1-dioxothian-4-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-4-yl)methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 117234633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).