1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea

C15H23N3S — CID 2408802

IUPAC1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C15H23N3S/c1-3-18-9-5-8-14(18)11-16-15(19)17-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H2,16,17,19)/t14-/m1/s1
InChIKeyXPYXYWOAXWTHEN-CQSZACIVSA-N
MW277.44 g/mol
LogP2.77
Rot. Bonds4

About 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea

1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea (PubChem CID 2408802) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
PubChem CID2408802
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C15H23N3S/c1-3-18-9-5-8-14(18)11-16-15(19)17-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H2,16,17,19)/t14-/m1/s1
InChIKeyXPYXYWOAXWTHEN-CQSZACIVSA-N
XLogP2.77
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 125144966
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
CID 42943839
1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 71215855
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea (CID 2408802) is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea is CCN1CCC[C@@H]1CNC(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea?
The InChIKey is XPYXYWOAXWTHEN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-18-9-5-8-14(18)11-16-15(19)17-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H2,16,17,19)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea?
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 277.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 2408802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).