1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea

C13H23N3S — CID 98752058

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
SMILESS=C(N[C@H]1C[C@H]2CC[C@H]1C2)NN1CCCCC1
InChIInChI=1S/C13H23N3S/c17-13(15-16-6-2-1-3-7-16)14-12-9-10-4-5-11(12)8-10/h10-12H,1-9H2,(H2,14,15,17)/t10-,11-,12-/m0/s1
InChIKeyILXUVOVZTQKKCY-SRVKXCTJSA-N
MW253.41 g/mol
LogP2.04
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea (PubChem CID 98752058) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
PubChem CID98752058
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
SMILESS=C(N[C@H]1C[C@H]2CC[C@H]1C2)NN1CCCCC1
InChIInChI=1S/C13H23N3S/c17-13(15-16-6-2-1-3-7-16)14-12-9-10-4-5-11(12)8-10/h10-12H,1-9H2,(H2,14,15,17)/t10-,11-,12-/m0/s1
InChIKeyILXUVOVZTQKKCY-SRVKXCTJSA-N
XLogP2.04
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-piperidin-1-ylthiourea
CID 16553925
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea
CID 18389083
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea (CID 98752058) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea is S=C(N[C@H]1C[C@H]2CC[C@H]1C2)NN1CCCCC1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea?
The InChIKey is ILXUVOVZTQKKCY-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H23N3S/c17-13(15-16-6-2-1-3-7-16)14-12-9-10-4-5-11(12)8-10/h10-12H,1-9H2,(H2,14,15,17)/t10-,11-,12-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea has a molecular weight of 253.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea is sourced from PubChem (CID 98752058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).