1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea

C22H30N2O2S — CID 100681927

IUPAC1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1ccc(CCCNC(=S)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C22H30N2O2S/c1-16(2)25-20-12-10-18(11-13-20)7-6-14-23-22(27)24-19-8-5-9-21(15-19)26-17(3)4/h5,8-13,15-17H,6-7,14H2,1-4H3,(H2,23,24,27)
InChIKeyVBCUPVCKLUAWRC-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.18
Rot. Bonds9

About 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea

1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea (PubChem CID 100681927) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
PubChem CID100681927
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1ccc(CCCNC(=S)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C22H30N2O2S/c1-16(2)25-20-12-10-18(11-13-20)7-6-14-23-22(27)24-19-8-5-9-21(15-19)26-17(3)4/h5,8-13,15-17H,6-7,14H2,1-4H3,(H2,23,24,27)
InChIKeyVBCUPVCKLUAWRC-UHFFFAOYSA-N
XLogP5.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.18
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-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
CID 100680417
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
2-(3-chlorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 43876417
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea (CID 100681927) is 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea is CC(C)Oc1ccc(CCCNC(=S)Nc2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The InChIKey is VBCUPVCKLUAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-16(2)25-20-12-10-18(11-13-20)7-6-14-23-22(27)24-19-8-5-9-21(15-19)26-17(3)4/h5,8-13,15-17H,6-7,14H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea has a molecular weight of 386.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea is sourced from PubChem (CID 100681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).