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

C32H34N4O2S2 — CID 3000835

IUPAC1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(-c3ccc(NC(=S)Nc4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C32H34N4O2S2/c1-5-37-27-13-9-25(10-14-27)33-31(39)35-29-17-7-23(19-21(29)3)24-8-18-30(22(4)20-24)36-32(40)34-26-11-15-28(16-12-26)38-6-2/h7-20H,5-6H2,1-4H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyLEJNDVUJFQWAGU-UHFFFAOYSA-N
MW570.78 g/mol
LogP8.39
Rot. Bonds9

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

1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea (PubChem CID 3000835) has the molecular formula C32H34N4O2S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
PubChem CID3000835
Molecular FormulaC32H34N4O2S2
Molecular Weight570.78 g/mol
Exact Mass570.21
IUPAC Name1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(-c3ccc(NC(=S)Nc4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C32H34N4O2S2/c1-5-37-27-13-9-25(10-14-27)33-31(39)35-29-17-7-23(19-21(29)3)24-8-18-30(22(4)20-24)36-32(40)34-26-11-15-28(16-12-26)38-6-2/h7-20H,5-6H2,1-4H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyLEJNDVUJFQWAGU-UHFFFAOYSA-N
XLogP8.39
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea (CID 3000835) is 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(-c3ccc(NC(=S)Nc4ccc(OCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea?
The InChIKey is LEJNDVUJFQWAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S2/c1-5-37-27-13-9-25(10-14-27)33-31(39)35-29-17-7-23(19-21(29)3)24-8-18-30(22(4)20-24)36-32(40)34-26-11-15-28(16-12-26)38-6-2/h7-20H,5-6H2,1-4H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea?
1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea has a molecular weight of 570.78 g/mol, XLogP of 8.39, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea is sourced from PubChem (CID 3000835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).