3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea

C13H20N2OS — CID 8627705

IUPAC3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
SMILESCCOc1ccc(NC(=S)N(C)C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-5-16-12-8-6-11(7-9-12)14-13(17)15(4)10(2)3/h6-10H,5H2,1-4H3,(H,14,17)
InChIKeyWRASXOYULAQXAP-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.12
Rot. Bonds4

About 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea

3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea (PubChem CID 8627705) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
PubChem CID8627705
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
SMILESCCOc1ccc(NC(=S)N(C)C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-5-16-12-8-6-11(7-9-12)14-13(17)15(4)10(2)3/h6-10H,5H2,1-4H3,(H,14,17)
InChIKeyWRASXOYULAQXAP-UHFFFAOYSA-N
XLogP3.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
methyl N-(4-ethoxyphenyl)carbamodithioate
CID 3032585
CID 87125510
CID 87125510

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea (CID 8627705) is 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea is CCOc1ccc(NC(=S)N(C)C(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea?
The InChIKey is WRASXOYULAQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-16-12-8-6-11(7-9-12)14-13(17)15(4)10(2)3/h6-10H,5H2,1-4H3,(H,14,17).
What are the key properties of 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea?
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea has a molecular weight of 252.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea is sourced from PubChem (CID 8627705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).