3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea

C21H30N3S+ — CID 3675764

IUPAC3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCC(C)C)C(C)c1cccc[nH+]1
InChIInChI=1S/C21H29N3S/c1-5-18-10-6-7-12-20(18)23-21(25)24(15-13-16(2)3)17(4)19-11-8-9-14-22-19/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,25)/p+1
InChIKeyFLBHQKXGUMTVBJ-UHFFFAOYSA-O
MW356.56 g/mol
LogP4.87
Rot. Bonds7

About 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea

3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea (PubChem CID 3675764) has the molecular formula C21H30N3S+ and a molecular weight of 356.56 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
PubChem CID3675764
Molecular FormulaC21H30N3S+
Molecular Weight356.56 g/mol
Exact Mass356.22
IUPAC Name3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCC(C)C)C(C)c1cccc[nH+]1
InChIInChI=1S/C21H29N3S/c1-5-18-10-6-7-12-20(18)23-21(25)24(15-13-16(2)3)17(4)19-11-8-9-14-22-19/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,25)/p+1
InChIKeyFLBHQKXGUMTVBJ-UHFFFAOYSA-O
XLogP4.87
TPSA29.41 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
3-(2-ethylphenyl)-1-methyl-1-(4-methylphenyl)thiourea
CID 71821638
1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea
CID 4090830
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
N-(2-ethylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111488425
3-(2-ethylphenyl)-1-(2-methoxyethyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3624193
N-(2-ethylphenyl)-2-[methyl(2-methylsulfinylethyl)amino]propanamide
CID 3039539
2-amino-N-(2-ethylphenyl)-3-methylpentanamide
CID 24700876
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
2-[[(2S)-2,4-dimethylpentyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 100703004

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea (CID 3675764) is 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea is CCc1ccccc1NC(=S)N(CCC(C)C)C(C)c1cccc[nH+]1.
What is the InChIKey of 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The InChIKey is FLBHQKXGUMTVBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3S/c1-5-18-10-6-7-12-20(18)23-21(25)24(15-13-16(2)3)17(4)19-11-8-9-14-22-19/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,25)/p+1.
What are the key properties of 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea has a molecular weight of 356.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-(3-methylbutyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea is sourced from PubChem (CID 3675764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).