1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

C19H24N4S2 — CID 8559751

IUPAC1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESCCc1cccc(C)c1NC(=S)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C19H24N4S2/c1-3-16-11-7-8-14(2)17(16)21-19(25)23-22-18(24)20-13-12-15-9-5-4-6-10-15/h4-11H,3,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyWGMYWXDORXPGLP-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.47
Rot. Bonds5

About 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (PubChem CID 8559751) has the molecular formula C19H24N4S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
PubChem CID8559751
Molecular FormulaC19H24N4S2
Molecular Weight372.56 g/mol
Exact Mass372.14
IUPAC Name1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESCCc1cccc(C)c1NC(=S)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C19H24N4S2/c1-3-16-11-7-8-14(2)17(16)21-19(25)23-22-18(24)20-13-12-15-9-5-4-6-10-15/h4-11H,3,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyWGMYWXDORXPGLP-UHFFFAOYSA-N
XLogP3.47
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-ethyl-6-methylphenyl)-N-(2-phenylethyl)propanediamide
CID 108947975
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
6-N-(2-ethyl-6-methylphenyl)-2-N-(2-phenylethyl)pyridine-2,6-dicarboxamide
CID 109098447
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
2-(2,6-diethylanilino)-N-(2-phenylethyl)acetamide
CID 108999995
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
2-ethyl-6-methyl-N-(3-phenylpropyl)aniline
CID 39356754
2-[[(2,6-dimethylphenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 8616850
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (CID 8559751) is 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is CCc1cccc(C)c1NC(=S)NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The InChIKey is WGMYWXDORXPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S2/c1-3-16-11-7-8-14(2)17(16)21-19(25)23-22-18(24)20-13-12-15-9-5-4-6-10-15/h4-11H,3,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea has a molecular weight of 372.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8559751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).