1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea

C11H20N2S — CID 98393045

IUPAC1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H20N2S/c1-7(13-11(14)12-2)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9-,10+/m1/s1
InChIKeyYUXXYTLPJKIVSN-KYXWUPHJSA-N
MW212.36 g/mol
LogP1.90
Rot. Bonds2

About 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea

1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea (PubChem CID 98393045) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
PubChem CID98393045
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H20N2S/c1-7(13-11(14)12-2)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9-,10+/m1/s1
InChIKeyYUXXYTLPJKIVSN-KYXWUPHJSA-N
XLogP1.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea (CID 98393045) is 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea is CNC(=S)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea?
The InChIKey is YUXXYTLPJKIVSN-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H20N2S/c1-7(13-11(14)12-2)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9-,10+/m1/s1.
What are the key properties of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea?
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea has a molecular weight of 212.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 98393045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).