1,3-bis[(4-butoxyphenyl)methyl]thiourea

C23H32N2O2S — CID 3095518

IUPAC1,3-bis[(4-butoxyphenyl)methyl]thiourea
SMILESCCCCOc1ccc(CNC(=S)NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H32N2O2S/c1-3-5-15-26-21-11-7-19(8-12-21)17-24-23(28)25-18-20-9-13-22(14-10-20)27-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3,(H2,24,25,28)
InChIKeyVJRJIFNIFBAUIC-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.21
Rot. Bonds12

About 1,3-bis[(4-butoxyphenyl)methyl]thiourea

1,3-bis[(4-butoxyphenyl)methyl]thiourea (PubChem CID 3095518) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1,3-bis[(4-butoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(4-butoxyphenyl)methyl]thiourea
PubChem CID3095518
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1,3-bis[(4-butoxyphenyl)methyl]thiourea
SMILESCCCCOc1ccc(CNC(=S)NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H32N2O2S/c1-3-5-15-26-21-11-7-19(8-12-21)17-24-23(28)25-18-20-9-13-22(14-10-20)27-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3,(H2,24,25,28)
InChIKeyVJRJIFNIFBAUIC-UHFFFAOYSA-N
XLogP5.21
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.21
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-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
CID 3095517
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-butoxyphenyl)methyl]thiourea?
The IUPAC name of 1,3-bis[(4-butoxyphenyl)methyl]thiourea (CID 3095518) is 1,3-bis[(4-butoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1,3-bis[(4-butoxyphenyl)methyl]thiourea?
The canonical SMILES for 1,3-bis[(4-butoxyphenyl)methyl]thiourea is CCCCOc1ccc(CNC(=S)NCc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1,3-bis[(4-butoxyphenyl)methyl]thiourea?
The InChIKey is VJRJIFNIFBAUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-3-5-15-26-21-11-7-19(8-12-21)17-24-23(28)25-18-20-9-13-22(14-10-20)27-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3,(H2,24,25,28).
What are the key properties of 1,3-bis[(4-butoxyphenyl)methyl]thiourea?
1,3-bis[(4-butoxyphenyl)methyl]thiourea has a molecular weight of 400.59 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-butoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3095518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).