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

C15H22N2OS2 — CID 11919337

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccco1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H22N2OS2/c19-15(17-14-9-11-3-4-12(14)8-11)16-5-7-20-10-13-2-1-6-18-13/h1-2,6,11-12,14H,3-5,7-10H2,(H2,16,17,19)/t11-,12+,14+/m0/s1
InChIKeyYFTLTNFONGJKFN-OUCADQQQSA-N
MW310.49 g/mol
LogP3.17
Rot. Bonds6

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 11919337) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID11919337
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccco1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H22N2OS2/c19-15(17-14-9-11-3-4-12(14)8-11)16-5-7-20-10-13-2-1-6-18-13/h1-2,6,11-12,14H,3-5,7-10H2,(H2,16,17,19)/t11-,12+,14+/m0/s1
InChIKeyYFTLTNFONGJKFN-OUCADQQQSA-N
XLogP3.17
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea
CID 124772525
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 129420752
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
N-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentanamine
CID 60663449
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
CID 98293704
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
CID 2447577
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 11919271
N-[2-(furan-2-ylmethylsulfanyl)ethyl]oxan-4-amine
CID 63098847
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (CID 11919337) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is S=C(NCCSCc1ccco1)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is YFTLTNFONGJKFN-OUCADQQQSA-N. The full InChI is InChI=1S/C15H22N2OS2/c19-15(17-14-9-11-3-4-12(14)8-11)16-5-7-20-10-13-2-1-6-18-13/h1-2,6,11-12,14H,3-5,7-10H2,(H2,16,17,19)/t11-,12+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 310.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 11919337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).