1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea

C18H21N5O2S — CID 11895228

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea
SMILESO=C(Cn1ncc2ccccc2c1=O)NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H21N5O2S/c24-16(10-23-17(25)14-4-2-1-3-13(14)9-19-23)21-22-18(26)20-15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,24)(H2,20,22,26)/t11-,12+,15-/m0/s1
InChIKeyJNWDNRBBPAVRMA-ZOWXZIJZSA-N
MW371.47 g/mol
LogP1.08
Rot. Bonds3

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea (PubChem CID 11895228) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea
PubChem CID11895228
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea
SMILESO=C(Cn1ncc2ccccc2c1=O)NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H21N5O2S/c24-16(10-23-17(25)14-4-2-1-3-13(14)9-19-23)21-22-18(26)20-15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,24)(H2,20,22,26)/t11-,12+,15-/m0/s1
InChIKeyJNWDNRBBPAVRMA-ZOWXZIJZSA-N
XLogP1.08
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea (CID 11895228) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea is O=C(Cn1ncc2ccccc2c1=O)NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea?
The InChIKey is JNWDNRBBPAVRMA-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-16(10-23-17(25)14-4-2-1-3-13(14)9-19-23)21-22-18(26)20-15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,24)(H2,20,22,26)/t11-,12+,15-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea has a molecular weight of 371.47 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 11895228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).