3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide

C15H22N2O2S — CID 103567203

IUPAC3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
SMILESCOc1cc(OCCCN2CCCC2)cc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-18-13-9-12(15(16)20)10-14(11-13)19-8-4-7-17-5-2-3-6-17/h9-11H,2-8H2,1H3,(H2,16,20)
InChIKeyPCKSQVMUZYVXMK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.19
Rot. Bonds7

About 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide

3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide (PubChem CID 103567203) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
PubChem CID103567203
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
SMILESCOc1cc(OCCCN2CCCC2)cc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-18-13-9-12(15(16)20)10-14(11-13)19-8-4-7-17-5-2-3-6-17/h9-11H,2-8H2,1H3,(H2,16,20)
InChIKeyPCKSQVMUZYVXMK-UHFFFAOYSA-N
XLogP2.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
CID 103567292
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 103567448
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide?
The IUPAC name of 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide (CID 103567203) is 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide is COc1cc(OCCCN2CCCC2)cc(C(N)=S)c1.
What is the InChIKey of 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide?
The InChIKey is PCKSQVMUZYVXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-13-9-12(15(16)20)10-14(11-13)19-8-4-7-17-5-2-3-6-17/h9-11H,2-8H2,1H3,(H2,16,20).
What are the key properties of 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide?
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 103567203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).