3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea

C19H32N2O2S — CID 17299033

IUPAC3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N2O2S/c1-5-7-9-13-21(14-10-8-6-2)19(24)20-16-11-12-17(22-3)18(15-16)23-4/h11-12,15H,5-10,13-14H2,1-4H3,(H,20,24)
InChIKeyGQZYWDSIIMCJDB-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.08
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea

3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea (PubChem CID 17299033) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
PubChem CID17299033
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Name3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N2O2S/c1-5-7-9-13-21(14-10-8-6-2)19(24)20-16-11-12-17(22-3)18(15-16)23-4/h11-12,15H,5-10,13-14H2,1-4H3,(H,20,24)
InChIKeyGQZYWDSIIMCJDB-UHFFFAOYSA-N
XLogP5.08
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
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

3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
N-(3,4-dimethoxyphenyl)-N',N'-dipentylethane-1,2-diamine
CID 56980865
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
1,1-dibutyl-3-phenylthiourea
CID 3101699
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
N-[4-(didodecylcarbamothioylamino)anilino]formamide
CID 88765061
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea (CID 17299033) is 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea is CCCCCN(CCCCC)C(=S)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea?
The InChIKey is GQZYWDSIIMCJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S/c1-5-7-9-13-21(14-10-8-6-2)19(24)20-16-11-12-17(22-3)18(15-16)23-4/h11-12,15H,5-10,13-14H2,1-4H3,(H,20,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea?
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea has a molecular weight of 352.54 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea is sourced from PubChem (CID 17299033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).