1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea

C14H18ClN3S — CID 3922226

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea
SMILESS=C(NNc1ccccc1Cl)NC1CC2CCC1C2
InChIInChI=1S/C14H18ClN3S/c15-11-3-1-2-4-12(11)17-18-14(19)16-13-8-9-5-6-10(13)7-9/h1-4,9-10,13,17H,5-8H2,(H2,16,18,19)
InChIKeyBTSUXGAZBMOCTI-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.32
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea (PubChem CID 3922226) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea
PubChem CID3922226
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea
SMILESS=C(NNc1ccccc1Cl)NC1CC2CCC1C2
InChIInChI=1S/C14H18ClN3S/c15-11-3-1-2-4-12(11)17-18-14(19)16-13-8-9-5-6-10(13)7-9/h1-4,9-10,13,17H,5-8H2,(H2,16,18,19)
InChIKeyBTSUXGAZBMOCTI-UHFFFAOYSA-N
XLogP3.32
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.32
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-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea (CID 3922226) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea is S=C(NNc1ccccc1Cl)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea?
The InChIKey is BTSUXGAZBMOCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c15-11-3-1-2-4-12(11)17-18-14(19)16-13-8-9-5-6-10(13)7-9/h1-4,9-10,13,17H,5-8H2,(H2,16,18,19).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea has a molecular weight of 295.84 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloroanilino)thiourea is sourced from PubChem (CID 3922226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).