3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide

C14H20N2O2S — CID 22687601

IUPAC3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1OCCN1CCCC1
InChIInChI=1S/C14H20N2O2S/c1-17-12-6-4-5-11(14(15)19)13(12)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H2,15,19)
InChIKeyIKUWTNWUKCXIPE-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.80
Rot. Bonds6

About 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide

3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide (PubChem CID 22687601) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
PubChem CID22687601
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1OCCN1CCCC1
InChIInChI=1S/C14H20N2O2S/c1-17-12-6-4-5-11(14(15)19)13(12)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H2,15,19)
InChIKeyIKUWTNWUKCXIPE-UHFFFAOYSA-N
XLogP1.80
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[3-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 22680917
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
CID 80512741
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
1-[2-(2,6-dimethoxyphenoxy)ethyl]piperidin-4-one
CID 39379363
3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22683500
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide (CID 22687601) is 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide is COc1cccc(C(N)=S)c1OCCN1CCCC1.
What is the InChIKey of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide?
The InChIKey is IKUWTNWUKCXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-17-12-6-4-5-11(14(15)19)13(12)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H2,15,19).
What are the key properties of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide?
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 22687601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).