1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C15H22N2O4S — CID 97244213

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)N[C@H]1CCCc2occc21
InChIInChI=1S/C15H22N2O4S/c18-15(16-10-11-5-8-22(19,20)9-6-11)17-13-2-1-3-14-12(13)4-7-21-14/h4,7,11,13H,1-3,5-6,8-10H2,(H2,16,17,18)/t13-/m0/s1
InChIKeyUISHJHHBWDNOQS-ZDUSSCGKSA-N
MW326.42 g/mol
LogP1.78
Rot. Bonds3

About 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 97244213) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID97244213
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)N[C@H]1CCCc2occc21
InChIInChI=1S/C15H22N2O4S/c18-15(16-10-11-5-8-22(19,20)9-6-11)17-13-2-1-3-14-12(13)4-7-21-14/h4,7,11,13H,1-3,5-6,8-10H2,(H2,16,17,18)/t13-/m0/s1
InChIKeyUISHJHHBWDNOQS-ZDUSSCGKSA-N
XLogP1.78
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea with MolForge

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Related Compounds

1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 99835825
1-(2-phenoxyethyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 86927702
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882784
1-(2-hydroxycyclohexyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 110933290
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 78898081
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78857793
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964092
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)carbamate
CID 61068662
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 95308044
1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 60940744

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 97244213) is 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is O=C(NCC1CCS(=O)(=O)CC1)N[C@H]1CCCc2occc21.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is UISHJHHBWDNOQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(16-10-11-5-8-22(19,20)9-6-11)17-13-2-1-3-14-12(13)4-7-21-14/h4,7,11,13H,1-3,5-6,8-10H2,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 326.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 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-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 97244213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).