3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide

C12H17N3O2S2 — CID 55062659

IUPAC3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CNS(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17N3O2S2/c13-12(18)11-5-3-4-10(8-11)9-14-19(16,17)15-6-1-2-7-15/h3-5,8,14H,1-2,6-7,9H2,(H2,13,18)
InChIKeyATGUDGOPWWUWTM-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.75
Rot. Bonds5

About 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide

3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide (PubChem CID 55062659) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
PubChem CID55062659
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CNS(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17N3O2S2/c13-12(18)11-5-3-4-10(8-11)9-14-19(16,17)15-6-1-2-7-15/h3-5,8,14H,1-2,6-7,9H2,(H2,13,18)
InChIKeyATGUDGOPWWUWTM-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-sulfonamide
CID 55206379
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide
CID 43593573
N-[(3-chlorophenyl)methyl]pyrrolidine-1-sulfonamide
CID 127505072
N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
CID 65032852
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312234
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146

Frequently Asked Questions

What is the IUPAC name of 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide (CID 55062659) is 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide is NC(=S)c1cccc(CNS(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide?
The InChIKey is ATGUDGOPWWUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c13-12(18)11-5-3-4-10(8-11)9-14-19(16,17)15-6-1-2-7-15/h3-5,8,14H,1-2,6-7,9H2,(H2,13,18).
What are the key properties of 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide?
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide has a molecular weight of 299.42 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide is sourced from PubChem (CID 55062659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).