1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea

C16H18N2O3S — CID 94652918

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C16H18N2O3S/c19-16(17-10-12-11-20-7-8-21-12)18-14-5-2-1-4-13(14)15-6-3-9-22-15/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m0/s1
InChIKeyNCMKBIPZAAWZEQ-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.95
Rot. Bonds4

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea (PubChem CID 94652918) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
PubChem CID94652918
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C16H18N2O3S/c19-16(17-10-12-11-20-7-8-21-12)18-14-5-2-1-4-13(14)15-6-3-9-22-15/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m0/s1
InChIKeyNCMKBIPZAAWZEQ-LBPRGKRZSA-N
XLogP2.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114292
1-(3-hydroxypropyl)-3-(2-thiophen-2-ylphenyl)urea
CID 110891086
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(2-phenoxyethoxy)phenyl]urea
CID 125167190
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(thiophene-2-carbonyl)benzamide
CID 97013902
1-(4-hydroxycyclohexyl)-3-(2-thiophen-2-ylphenyl)urea
CID 110891079
1-(1,4-dioxan-2-ylmethyl)-3-(2-methylquinolin-5-yl)urea
CID 118763416
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
CID 125163671
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
CID 125156806
1-cyclohexyl-3-(2-thiophen-2-ylphenyl)urea
CID 52546181
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea (CID 94652918) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea is O=C(NC[C@H]1COCCO1)Nc1ccccc1-c1cccs1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea?
The InChIKey is NCMKBIPZAAWZEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(17-10-12-11-20-7-8-21-12)18-14-5-2-1-4-13(14)15-6-3-9-22-15/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea has a molecular weight of 318.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea is sourced from PubChem (CID 94652918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).