1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea

C18H24N3O2S+ — CID 2440649

IUPAC1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-22-15-8-6-14(7-9-15)20-18(24)19-13-16(17-5-4-12-23-17)21-10-2-3-11-21/h4-9,12,16H,2-3,10-11,13H2,1H3,(H2,19,20,24)/p+1/t16-/m0/s1
InChIKeyWNBMZXFIUBSYBJ-INIZCTEOSA-O
MW346.48 g/mol
LogP1.99
Rot. Bonds6

About 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea

1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 2440649) has the molecular formula C18H24N3O2S+ and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID2440649
Molecular FormulaC18H24N3O2S+
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-22-15-8-6-14(7-9-15)20-18(24)19-13-16(17-5-4-12-23-17)21-10-2-3-11-21/h4-9,12,16H,2-3,10-11,13H2,1H3,(H2,19,20,24)/p+1/t16-/m0/s1
InChIKeyWNBMZXFIUBSYBJ-INIZCTEOSA-O
XLogP1.99
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 7780297
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea (CID 2440649) is 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1.
What is the InChIKey of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is WNBMZXFIUBSYBJ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H23N3O2S/c1-22-15-8-6-14(7-9-15)20-18(24)19-13-16(17-5-4-12-23-17)21-10-2-3-11-21/h4-9,12,16H,2-3,10-11,13H2,1H3,(H2,19,20,24)/p+1/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea?
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 346.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 2440649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).