1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea

C13H20N2OS2 — CID 8620160

IUPAC1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCSC)cc1
InChIInChI=1S/C13H20N2OS2/c1-3-16-12-7-5-11(6-8-12)15-13(17)14-9-4-10-18-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,17)
InChIKeyNJEZFLWXPPKBIP-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.12
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea

1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8620160) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8620160
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCSC)cc1
InChIInChI=1S/C13H20N2OS2/c1-3-16-12-7-5-11(6-8-12)15-13(17)14-9-4-10-18-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,17)
InChIKeyNJEZFLWXPPKBIP-UHFFFAOYSA-N
XLogP3.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
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-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
CID 43077250

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea (CID 8620160) is 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea is CCOc1ccc(NC(=S)NCCCSC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is NJEZFLWXPPKBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-3-16-12-7-5-11(6-8-12)15-13(17)14-9-4-10-18-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 284.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8620160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).