1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea

C16H25ClN2O3S — CID 71589910

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
SMILESCCCOCCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C16H25ClN2O3S/c1-4-8-22-9-6-5-7-18-16(23)19-13-11-14(20-2)12(17)10-15(13)21-3/h10-11H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyHSUFEMWJDIVHCG-UHFFFAOYSA-N
MW360.91 g/mol
LogP3.85
Rot. Bonds10

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea (PubChem CID 71589910) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
PubChem CID71589910
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
SMILESCCCOCCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C16H25ClN2O3S/c1-4-8-22-9-6-5-7-18-16(23)19-13-11-14(20-2)12(17)10-15(13)21-3/h10-11H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyHSUFEMWJDIVHCG-UHFFFAOYSA-N
XLogP3.85
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
1-(4-chloro-2-methoxy-5-methylphenyl)-3-ethylthiourea
CID 29175684
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8748306
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea (CID 71589910) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea is CCCOCCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea?
The InChIKey is HSUFEMWJDIVHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3S/c1-4-8-22-9-6-5-7-18-16(23)19-13-11-14(20-2)12(17)10-15(13)21-3/h10-11H,4-9H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea has a molecular weight of 360.91 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea is sourced from PubChem (CID 71589910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).