1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea

C19H24N2OS — CID 2192693

IUPAC1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H24N2OS/c1-3-4-5-15-6-10-17(11-7-15)21-19(23)20-14-16-8-12-18(22-2)13-9-16/h6-13H,3-5,14H2,1-2H3,(H2,20,21,23)
InChIKeyHBXJKSNXKQQQEV-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.52
Rot. Bonds7

About 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 2192693) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID2192693
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H24N2OS/c1-3-4-5-15-6-10-17(11-7-15)21-19(23)20-14-16-8-12-18(22-2)13-9-16/h6-13H,3-5,14H2,1-2H3,(H2,20,21,23)
InChIKeyHBXJKSNXKQQQEV-UHFFFAOYSA-N
XLogP4.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 2192693) is 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea is CCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is HBXJKSNXKQQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-4-5-15-6-10-17(11-7-15)21-19(23)20-14-16-8-12-18(22-2)13-9-16/h6-13H,3-5,14H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 328.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2192693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).