1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea

C16H26N3S+ — CID 7939385

IUPAC1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea
SMILESCC[NH+]1CCC[C@@H]1CNC(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C16H25N3S/c1-4-19-9-5-6-14(19)11-17-16(20)18-15-10-12(2)7-8-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H2,17,18,20)/p+1/t14-/m1/s1
InChIKeyGZHOQVGFBAHKSZ-CQSZACIVSA-O
MW292.47 g/mol
LogP1.66
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea

1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea (PubChem CID 7939385) has the molecular formula C16H26N3S+ and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea
PubChem CID7939385
Molecular FormulaC16H26N3S+
Molecular Weight292.47 g/mol
Exact Mass292.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea
SMILESCC[NH+]1CCC[C@@H]1CNC(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C16H25N3S/c1-4-19-9-5-6-14(19)11-17-16(20)18-15-10-12(2)7-8-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H2,17,18,20)/p+1/t14-/m1/s1
InChIKeyGZHOQVGFBAHKSZ-CQSZACIVSA-O
XLogP1.66
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076890
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide
CID 7330201
1-(2,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493143
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
2-[(2,5-dimethylphenyl)carbamothioylamino]-N-(2-ethylphenyl)acetamide
CID 8628442
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea (CID 7939385) is 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea is CC[NH+]1CCC[C@@H]1CNC(=S)Nc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea?
The InChIKey is GZHOQVGFBAHKSZ-CQSZACIVSA-O. The full InChI is InChI=1S/C16H25N3S/c1-4-19-9-5-6-14(19)11-17-16(20)18-15-10-12(2)7-8-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H2,17,18,20)/p+1/t14-/m1/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea?
1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea has a molecular weight of 292.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea is sourced from PubChem (CID 7939385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).