1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea

C13H18N2O2S — CID 100893010

IUPAC1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO
InChIInChI=1S/C13H18N2O2S/c16-7-10-8-3-4-9(6-8)12(10)15-13(17)14-11-2-1-5-18-11/h1-2,5,8-10,12,16H,3-4,6-7H2,(H2,14,15,17)/t8-,9-,10+,12-/m0/s1
InChIKeyTTWUDHSHEWRXSN-GUDRVLHUSA-N
MW266.37 g/mol
LogP2.28
Rot. Bonds3

About 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea

1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea (PubChem CID 100893010) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea
PubChem CID100893010
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO
InChIInChI=1S/C13H18N2O2S/c16-7-10-8-3-4-9(6-8)12(10)15-13(17)14-11-2-1-5-18-11/h1-2,5,8-10,12,16H,3-4,6-7H2,(H2,14,15,17)/t8-,9-,10+,12-/m0/s1
InChIKeyTTWUDHSHEWRXSN-GUDRVLHUSA-N
XLogP2.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea (CID 100893010) is 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea is O=C(Nc1cccs1)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO.
What is the InChIKey of 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea?
The InChIKey is TTWUDHSHEWRXSN-GUDRVLHUSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-7-10-8-3-4-9(6-8)12(10)15-13(17)14-11-2-1-5-18-11/h1-2,5,8-10,12,16H,3-4,6-7H2,(H2,14,15,17)/t8-,9-,10+,12-/m0/s1.
What are the key properties of 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea?
1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea has a molecular weight of 266.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 100893010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).