1-amino-3-(3-ethylphenyl)-1-methylthiourea

C10H15N3S — CID 86133314

IUPAC1-amino-3-(3-ethylphenyl)-1-methylthiourea
SMILESCCc1cccc(NC(=S)N(C)N)c1
InChIInChI=1S/C10H15N3S/c1-3-8-5-4-6-9(7-8)12-10(14)13(2)11/h4-7H,3,11H2,1-2H3,(H,12,14)
InChIKeyCXEWYSDEFXCFOO-UHFFFAOYSA-N
MW209.32 g/mol
LogP1.75
Rot. Bonds2

About 1-amino-3-(3-ethylphenyl)-1-methylthiourea

1-amino-3-(3-ethylphenyl)-1-methylthiourea (PubChem CID 86133314) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 1-amino-3-(3-ethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-(3-ethylphenyl)-1-methylthiourea
PubChem CID86133314
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name1-amino-3-(3-ethylphenyl)-1-methylthiourea
SMILESCCc1cccc(NC(=S)N(C)N)c1
InChIInChI=1S/C10H15N3S/c1-3-8-5-4-6-9(7-8)12-10(14)13(2)11/h4-7H,3,11H2,1-2H3,(H,12,14)
InChIKeyCXEWYSDEFXCFOO-UHFFFAOYSA-N
XLogP1.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839
3-amino-N-(3-ethylphenyl)-3-sulfanylidenepropanamide
CID 28942511
3-ethyl-N-prop-1-en-2-ylaniline
CID 143032511
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
3-ethyl-N-[1-(methylideneamino)ethenyl]aniline
CID 143798089
2-amino-N-(3-ethylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79796687
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
2-[4-(aminomethyl)phenyl]-N-(3-ethylphenyl)acetamide
CID 63589585

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethylphenyl)-1-methylthiourea?
The IUPAC name of 1-amino-3-(3-ethylphenyl)-1-methylthiourea (CID 86133314) is 1-amino-3-(3-ethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-amino-3-(3-ethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-amino-3-(3-ethylphenyl)-1-methylthiourea is CCc1cccc(NC(=S)N(C)N)c1.
What is the InChIKey of 1-amino-3-(3-ethylphenyl)-1-methylthiourea?
The InChIKey is CXEWYSDEFXCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-3-8-5-4-6-9(7-8)12-10(14)13(2)11/h4-7H,3,11H2,1-2H3,(H,12,14).
What are the key properties of 1-amino-3-(3-ethylphenyl)-1-methylthiourea?
1-amino-3-(3-ethylphenyl)-1-methylthiourea has a molecular weight of 209.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethylphenyl)-1-methylthiourea is sourced from PubChem (CID 86133314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).