1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea

C22H30N2O2S — CID 3095517

IUPAC1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCCOc1ccc(CNC(=S)NCc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C22H30N2O2S/c1-3-5-15-26-21-12-8-19(9-13-21)17-24-22(27)23-16-18-6-10-20(11-7-18)25-14-4-2/h6-13H,3-5,14-17H2,1-2H3,(H2,23,24,27)
InChIKeyBSZNRXXFKLUMSC-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.82
Rot. Bonds11

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

1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea (PubChem CID 3095517) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
PubChem CID3095517
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCCOc1ccc(CNC(=S)NCc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C22H30N2O2S/c1-3-5-15-26-21-12-8-19(9-13-21)17-24-22(27)23-16-18-6-10-20(11-7-18)25-14-4-2/h6-13H,3-5,14-17H2,1-2H3,(H2,23,24,27)
InChIKeyBSZNRXXFKLUMSC-UHFFFAOYSA-N
XLogP4.82
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.82
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

1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
(4-propoxyphenyl)methylhydrazine
CID 53401453
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
2-chloro-N-[(4-propoxyphenyl)methyl]propanamide
CID 82109238
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea (CID 3095517) is 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea is CCCCOc1ccc(CNC(=S)NCc2ccc(OCCC)cc2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea?
The InChIKey is BSZNRXXFKLUMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-3-5-15-26-21-12-8-19(9-13-21)17-24-22(27)23-16-18-6-10-20(11-7-18)25-14-4-2/h6-13H,3-5,14-17H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea?
1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea has a molecular weight of 386.56 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3095517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).