3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide

C15H15ClN2OS — CID 63087479

IUPAC3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCc2ccncc2)c(Cl)c1
InChIInChI=1S/C15H15ClN2OS/c16-13-10-12(15(17)20)3-4-14(13)19-9-1-2-11-5-7-18-8-6-11/h3-8,10H,1-2,9H2,(H2,17,20)
InChIKeyFVQYXSZMVAJCEJ-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.38
Rot. Bonds6

About 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide

3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide (PubChem CID 63087479) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
PubChem CID63087479
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCc2ccncc2)c(Cl)c1
InChIInChI=1S/C15H15ClN2OS/c16-13-10-12(15(17)20)3-4-14(13)19-9-1-2-11-5-7-18-8-6-11/h3-8,10H,1-2,9H2,(H2,17,20)
InChIKeyFVQYXSZMVAJCEJ-UHFFFAOYSA-N
XLogP3.38
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.38
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-chloro-4-(3-pyridin-4-ylpropoxy)aniline
CID 29006391
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
CID 107665812
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
3-pyridin-4-ylpropyl 2-(2,4-dichlorophenoxy)acetate
CID 169177885
5-chloro-2-(3-pyridin-4-ylpropoxy)aniline
CID 29006395
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
CID 81037735
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
2-chloro-5-methyl-4-(3-pyridin-4-ylpropoxy)aniline
CID 115555280
3,5-dichloro-4-(3-pyridin-4-ylpropoxy)phenol
CID 18504590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide (CID 63087479) is 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCCc2ccncc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide?
The InChIKey is FVQYXSZMVAJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-13-10-12(15(17)20)3-4-14(13)19-9-1-2-11-5-7-18-8-6-11/h3-8,10H,1-2,9H2,(H2,17,20).
What are the key properties of 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide?
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 63087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).