1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C15H22ClN3S — CID 8748815

IUPAC1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H22ClN3S/c1-3-19-8-4-5-13(19)10-17-15(20)18-12-7-6-11(2)14(16)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyZBDUXIZFTYNFHV-ZDUSSCGKSA-N
MW311.88 g/mol
LogP3.42
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 8748815) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID8748815
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H22ClN3S/c1-3-19-8-4-5-13(19)10-17-15(20)18-12-7-6-11(2)14(16)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyZBDUXIZFTYNFHV-ZDUSSCGKSA-N
XLogP3.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.42
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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
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-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
CID 42943839
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]acetamide
CID 52502615
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568286
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 8748815) is 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@H]1CNC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is ZBDUXIZFTYNFHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-3-19-8-4-5-13(19)10-17-15(20)18-12-7-6-11(2)14(16)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 311.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 8748815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).