1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea

C20H26N2OS2 — CID 4283819

IUPAC1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCC(C)CSc1ccc(C)cc1
InChIInChI=1S/C20H26N2OS2/c1-4-23-19-8-6-5-7-18(19)22-20(24)21-13-16(3)14-25-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyPKXHDRMBDCJISX-UHFFFAOYSA-N
MW374.58 g/mol
LogP5.11
Rot. Bonds8

About 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea

1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea (PubChem CID 4283819) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea
PubChem CID4283819
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCC(C)CSc1ccc(C)cc1
InChIInChI=1S/C20H26N2OS2/c1-4-23-19-8-6-5-7-18(19)22-20(24)21-13-16(3)14-25-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyPKXHDRMBDCJISX-UHFFFAOYSA-N
XLogP5.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea (CID 4283819) is 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea is CCOc1ccccc1NC(=S)NCC(C)CSc1ccc(C)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea?
The InChIKey is PKXHDRMBDCJISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS2/c1-4-23-19-8-6-5-7-18(19)22-20(24)21-13-16(3)14-25-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea?
1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea has a molecular weight of 374.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]thiourea is sourced from PubChem (CID 4283819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).