1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

C19H29N3OS — CID 129420752

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESS=C(NC[C@H](c1ccco1)N1CCCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H29N3OS/c24-19(21-16-12-14-6-7-15(16)11-14)20-13-17(18-5-4-10-23-18)22-8-2-1-3-9-22/h4-5,10,14-17H,1-3,6-9,11-13H2,(H2,20,21,24)/t14-,15-,16+,17+/m0/s1
InChIKeyLGZBPXHKTXNZOJ-MWDXBVQZSA-N
MW347.53 g/mol
LogP3.46
Rot. Bonds5

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (PubChem CID 129420752) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
PubChem CID129420752
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESS=C(NC[C@H](c1ccco1)N1CCCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H29N3OS/c24-19(21-16-12-14-6-7-15(16)11-14)20-13-17(18-5-4-10-23-18)22-8-2-1-3-9-22/h4-5,10,14-17H,1-3,6-9,11-13H2,(H2,20,21,24)/t14-,15-,16+,17+/m0/s1
InChIKeyLGZBPXHKTXNZOJ-MWDXBVQZSA-N
XLogP3.46
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (CID 129420752) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is S=C(NC[C@H](c1ccco1)N1CCCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The InChIKey is LGZBPXHKTXNZOJ-MWDXBVQZSA-N. The full InChI is InChI=1S/C19H29N3OS/c24-19(21-16-12-14-6-7-15(16)11-14)20-13-17(18-5-4-10-23-18)22-8-2-1-3-9-22/h4-5,10,14-17H,1-3,6-9,11-13H2,(H2,20,21,24)/t14-,15-,16+,17+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea has a molecular weight of 347.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 129420752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).