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

C9H16N2S — CID 18389460

IUPAC1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H16N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)/t6-,7+,8-/m1/s1
InChIKeyRCPRDNHLNDSTGX-GJMOJQLCSA-N
MW184.31 g/mol
LogP1.27
Rot. Bonds1

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

1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea (PubChem CID 18389460) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
PubChem CID18389460
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H16N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)/t6-,7+,8-/m1/s1
InChIKeyRCPRDNHLNDSTGX-GJMOJQLCSA-N
XLogP1.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.27
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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea?
The IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea (CID 18389460) is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea?
The canonical SMILES for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea is CNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea?
The InChIKey is RCPRDNHLNDSTGX-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)/t6-,7+,8-/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea?
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea has a molecular weight of 184.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea is sourced from PubChem (CID 18389460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).