1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea

C16H24N2O5S — CID 113216626

IUPAC1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCOc1ccc(C(C)(C)NC(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-16(2,11-5-6-13(22-3)14(9-11)23-4)18-15(19)17-12-7-8-24(20,21)10-12/h5-6,9,12H,7-8,10H2,1-4H3,(H2,17,18,19)
InChIKeyLIUUHQAVUKCZMQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.43
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea

1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 113216626) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID113216626
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCOc1ccc(C(C)(C)NC(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-16(2,11-5-6-13(22-3)14(9-11)23-4)18-15(19)17-12-7-8-24(20,21)10-12/h5-6,9,12H,7-8,10H2,1-4H3,(H2,17,18,19)
InChIKeyLIUUHQAVUKCZMQ-UHFFFAOYSA-N
XLogP1.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110441193
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
CID 110761451
2-(4-acetyl-2-methoxyphenoxy)-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
CID 43015894
1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 94327694
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea (CID 113216626) is 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea is COc1ccc(C(C)(C)NC(=O)NC2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is LIUUHQAVUKCZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-16(2,11-5-6-13(22-3)14(9-11)23-4)18-15(19)17-12-7-8-24(20,21)10-12/h5-6,9,12H,7-8,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 356.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 113216626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).