1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea

C18H24N3OS+ — CID 8628742

IUPAC1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCC1
InChIInChI=1S/C18H23N3OS/c1-14-7-2-3-8-15(14)20-18(23)19-13-16(17-9-6-12-22-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,23)/p+1/t16-/m0/s1
InChIKeyOVTFWTGFGNBCAV-INIZCTEOSA-O
MW330.48 g/mol
LogP2.29
Rot. Bonds5

About 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea

1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea (PubChem CID 8628742) has the molecular formula C18H24N3OS+ and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
PubChem CID8628742
Molecular FormulaC18H24N3OS+
Molecular Weight330.48 g/mol
Exact Mass330.16
IUPAC Name1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCC1
InChIInChI=1S/C18H23N3OS/c1-14-7-2-3-8-15(14)20-18(23)19-13-16(17-9-6-12-22-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,23)/p+1/t16-/m0/s1
InChIKeyOVTFWTGFGNBCAV-INIZCTEOSA-O
XLogP2.29
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
1-(2-chlorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiourea
CID 4837057
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683632

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea (CID 8628742) is 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCC1.
What is the InChIKey of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea?
The InChIKey is OVTFWTGFGNBCAV-INIZCTEOSA-O. The full InChI is InChI=1S/C18H23N3OS/c1-14-7-2-3-8-15(14)20-18(23)19-13-16(17-9-6-12-22-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,23)/p+1/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea?
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea has a molecular weight of 330.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8628742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).