1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea

C20H28N3OS+ — CID 8683308

IUPAC1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1
InChIInChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/p+1/t18-/m0/s1
InChIKeySEBGXCSPIHPFIG-SFHVURJKSA-O
MW358.53 g/mol
LogP2.99
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea

1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea (PubChem CID 8683308) has the molecular formula C20H28N3OS+ and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
PubChem CID8683308
Molecular FormulaC20H28N3OS+
Molecular Weight358.53 g/mol
Exact Mass358.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1
InChIInChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/p+1/t18-/m0/s1
InChIKeySEBGXCSPIHPFIG-SFHVURJKSA-O
XLogP2.99
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.99
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-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
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
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8683309
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
CID 7525836
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea (CID 8683308) is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea is Cc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The InChIKey is SEBGXCSPIHPFIG-SFHVURJKSA-O. The full InChI is InChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/p+1/t18-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea has a molecular weight of 358.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea is sourced from PubChem (CID 8683308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).