4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

C14H20N2O3S2 — CID 62479576

IUPAC4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC2CCCO)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)11-5-7-13(8-6-11)21(18,19)16-9-1-3-12(16)4-2-10-17/h5-8,12,17H,1-4,9-10H2,(H2,15,20)
InChIKeyRQYSHZGJRBFQAN-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.25
Rot. Bonds6

About 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 62479576) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID62479576
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC2CCCO)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)11-5-7-13(8-6-11)21(18,19)16-9-1-3-12(16)4-2-10-17/h5-8,12,17H,1-4,9-10H2,(H2,15,20)
InChIKeyRQYSHZGJRBFQAN-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
3-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62479579
3-[1-(3-amino-4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469324
3-[1-(3-amino-5-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467367
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145
3-[1-(3-amino-5-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469506
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
3-[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467903
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (CID 62479576) is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCC2CCCO)cc1.
What is the InChIKey of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is RQYSHZGJRBFQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c15-14(20)11-5-7-13(8-6-11)21(18,19)16-9-1-3-12(16)4-2-10-17/h5-8,12,17H,1-4,9-10H2,(H2,15,20).
What are the key properties of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 62479576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).