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

C18H27N3OS — CID 124772525

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESS=C(NC[C@H](c1ccco1)N1CCCC1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H27N3OS/c23-18(20-15-11-13-5-6-14(15)10-13)19-12-16(17-4-3-9-22-17)21-7-1-2-8-21/h3-4,9,13-16H,1-2,5-8,10-12H2,(H2,19,20,23)/t13-,14-,15-,16+/m0/s1
InChIKeyVJGDLZUECQGUBV-YHUYYLMFSA-N
MW333.50 g/mol
LogP3.07
Rot. Bonds5

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 124772525) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID124772525
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESS=C(NC[C@H](c1ccco1)N1CCCC1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H27N3OS/c23-18(20-15-11-13-5-6-14(15)10-13)19-12-16(17-4-3-9-22-17)21-7-1-2-8-21/h3-4,9,13-16H,1-2,5-8,10-12H2,(H2,19,20,23)/t13-,14-,15-,16+/m0/s1
InChIKeyVJGDLZUECQGUBV-YHUYYLMFSA-N
XLogP3.07
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.07
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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 129420752
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]cyclopropanecarboxamide
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1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111008677
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8683309
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
N-(cyclopropylmethyl)-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 43654889
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 40752691
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18161471
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]adamantane-1-carboxamide
CID 4880413
1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 9235877
phenyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 112503288
tert-butyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 63789729

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea (CID 124772525) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea is S=C(NC[C@H](c1ccco1)N1CCCC1)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is VJGDLZUECQGUBV-YHUYYLMFSA-N. The full InChI is InChI=1S/C18H27N3OS/c23-18(20-15-11-13-5-6-14(15)10-13)19-12-16(17-4-3-9-22-17)21-7-1-2-8-21/h3-4,9,13-16H,1-2,5-8,10-12H2,(H2,19,20,23)/t13-,14-,15-,16+/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 333.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 124772525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).