4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide

C16H24N2O2S — CID 115965319

IUPAC4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
SMILESCC(O)C1CCN(CCCOc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-12(19)14-7-9-18(11-14)8-2-10-20-15-5-3-13(4-6-15)16(17)21/h3-6,12,14,19H,2,7-11H2,1H3,(H2,17,21)
InChIKeyGUXPRKZNWVQQKC-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.79
Rot. Bonds7

About 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide

4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide (PubChem CID 115965319) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
PubChem CID115965319
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
SMILESCC(O)C1CCN(CCCOc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-12(19)14-7-9-18(11-14)8-2-10-20-15-5-3-13(4-6-15)16(17)21/h3-6,12,14,19H,2,7-11H2,1H3,(H2,17,21)
InChIKeyGUXPRKZNWVQQKC-UHFFFAOYSA-N
XLogP1.79
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.79
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

1-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-3-yl]ethanol
CID 110020455
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-[1-(5-aminopentyl)pyrrolidin-3-yl]ethanol
CID 112624715
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide
CID 103495780
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 112626490
(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
CID 115966761
1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one
CID 161420782
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide?
The IUPAC name of 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide (CID 115965319) is 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide?
The canonical SMILES for 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide is CC(O)C1CCN(CCCOc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide?
The InChIKey is GUXPRKZNWVQQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(19)14-7-9-18(11-14)8-2-10-20-15-5-3-13(4-6-15)16(17)21/h3-6,12,14,19H,2,7-11H2,1H3,(H2,17,21).
What are the key properties of 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide?
4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide is sourced from PubChem (CID 115965319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).