1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea

C19H25N3OS — CID 3002003

IUPAC1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCCCCOc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)
InChIKeyJYCBKPOKWDDOOV-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.74
Rot. Bonds7

About 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea

1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 3002003) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID3002003
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCCCCOc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)
InChIKeyJYCBKPOKWDDOOV-UHFFFAOYSA-N
XLogP4.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea (CID 3002003) is 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea is CCCCOc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is JYCBKPOKWDDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea?
1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 343.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 3002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).