1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea

C13H20N2O2S2 — CID 97087400

IUPAC1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NC[C@]1(O)CCSC1)c1cccs1
InChIInChI=1S/C13H20N2O2S2/c1-10(11-3-2-5-19-11)7-14-12(16)15-8-13(17)4-6-18-9-13/h2-3,5,10,17H,4,6-9H2,1H3,(H2,14,15,16)/t10-,13+/m0/s1
InChIKeyCMYGDZTWQGYYQQ-GXFFZTMASA-N
MW300.45 g/mol
LogP2.02
Rot. Bonds5

About 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea

1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea (PubChem CID 97087400) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
PubChem CID97087400
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NC[C@]1(O)CCSC1)c1cccs1
InChIInChI=1S/C13H20N2O2S2/c1-10(11-3-2-5-19-11)7-14-12(16)15-8-13(17)4-6-18-9-13/h2-3,5,10,17H,4,6-9H2,1H3,(H2,14,15,16)/t10-,13+/m0/s1
InChIKeyCMYGDZTWQGYYQQ-GXFFZTMASA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

1-[(1-methoxycyclobutyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 86785501
1-[(2-hydroxycyclopentyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 71868184
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
CID 97087435
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
CID 111618538
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[(1-hydroxycyclopentyl)methyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111509669
1-[(1-aminocyclohexyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 146133848
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea (CID 97087400) is 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea is C[C@@H](CNC(=O)NC[C@]1(O)CCSC1)c1cccs1.
What is the InChIKey of 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea?
The InChIKey is CMYGDZTWQGYYQQ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10(11-3-2-5-19-11)7-14-12(16)15-8-13(17)4-6-18-9-13/h2-3,5,10,17H,4,6-9H2,1H3,(H2,14,15,16)/t10-,13+/m0/s1.
What are the key properties of 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea?
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea has a molecular weight of 300.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 97087400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).