1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea

C13H18N2O2S2 — CID 95975277

IUPAC1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC[C@H]1CSCCS1
InChIInChI=1S/C13H18N2O2S2/c1-17-12-5-3-2-4-11(12)15-13(16)14-8-10-9-18-6-7-19-10/h2-5,10H,6-9H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyDNHJJTILMBRVOF-JTQLQIEISA-N
MW298.43 g/mol
LogP2.67
Rot. Bonds4

About 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea

1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 95975277) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID95975277
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC[C@H]1CSCCS1
InChIInChI=1S/C13H18N2O2S2/c1-17-12-5-3-2-4-11(12)15-13(16)14-8-10-9-18-6-7-19-10/h2-5,10H,6-9H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyDNHJJTILMBRVOF-JTQLQIEISA-N
XLogP2.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-aminocyclohexyl)methyl]-3-(2-methoxyphenyl)urea
CID 64929037
1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
1-[2-(cyclopropylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 55100972
N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115685237
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 90635415
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
1-(2-chloroprop-2-enyl)-3-(2-methoxyphenyl)urea
CID 115640180
1-(2-methoxyphenyl)-3-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]urea
CID 69240965
2-(2-cyanophenoxy)-N-(1,4-dithian-2-ylmethyl)acetamide
CID 115684629
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea (CID 95975277) is 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NC[C@H]1CSCCS1.
What is the InChIKey of 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is DNHJJTILMBRVOF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-17-12-5-3-2-4-11(12)15-13(16)14-8-10-9-18-6-7-19-10/h2-5,10H,6-9H2,1H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea?
1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 298.43 g/mol, XLogP of 2.67, 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-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 95975277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).