4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide

C16H25N3OS — CID 63207806

IUPAC4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
SMILESCN(CCN1CCCC1)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H25N3OS/c1-18(10-11-19-8-2-3-9-19)12-15(20)13-4-6-14(7-5-13)16(17)21/h4-7,15,20H,2-3,8-12H2,1H3,(H2,17,21)
InChIKeyCHCNLVYJVPZZGF-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.38
Rot. Bonds7

About 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide

4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide (PubChem CID 63207806) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
PubChem CID63207806
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
SMILESCN(CCN1CCCC1)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H25N3OS/c1-18(10-11-19-8-2-3-9-19)12-15(20)13-4-6-14(7-5-13)16(17)21/h4-7,15,20H,2-3,8-12H2,1H3,(H2,17,21)
InChIKeyCHCNLVYJVPZZGF-UHFFFAOYSA-N
XLogP1.38
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide (CID 63207806) is 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide is CN(CCN1CCCC1)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide?
The InChIKey is CHCNLVYJVPZZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18(10-11-19-8-2-3-9-19)12-15(20)13-4-6-14(7-5-13)16(17)21/h4-7,15,20H,2-3,8-12H2,1H3,(H2,17,21).
What are the key properties of 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide is sourced from PubChem (CID 63207806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).