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

C10H17N3OS — CID 21174598

IUPAC1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC(=O)NNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H17N3OS/c1-6(14)12-13-10(15)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,12,14)(H2,11,13,15)/t7-,8+,9-/m1/s1
InChIKeyAMLBKKPOAHLPKG-HRDYMLBCSA-N
MW227.33 g/mol
LogP0.69
Rot. Bonds1

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

1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 21174598) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID21174598
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC(=O)NNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H17N3OS/c1-6(14)12-13-10(15)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,12,14)(H2,11,13,15)/t7-,8+,9-/m1/s1
InChIKeyAMLBKKPOAHLPKG-HRDYMLBCSA-N
XLogP0.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 21174598) is 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea is CC(=O)NNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is AMLBKKPOAHLPKG-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-6(14)12-13-10(15)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,12,14)(H2,11,13,15)/t7-,8+,9-/m1/s1.
What are the key properties of 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 227.33 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 21174598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).