N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide

C16H17N3O4S2 — CID 2329057

IUPACN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1
InChIInChI=1S/C16H17N3O4S2/c20-15(14-4-3-11-23-14)18-16(24)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,24)
InChIKeyMTCGFTNNTQWSME-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.19
Rot. Bonds4

About N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide

N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 2329057) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID2329057
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1
InChIInChI=1S/C16H17N3O4S2/c20-15(14-4-3-11-23-14)18-16(24)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,24)
InChIKeyMTCGFTNNTQWSME-UHFFFAOYSA-N
XLogP2.19
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] furan-2-carboxylate
CID 2715180
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 40834225
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
CID 3717870
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 6505286
N-[4-[[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]methyl]phenyl]furan-2-carboxamide
CID 30756951
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide (CID 2329057) is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MTCGFTNNTQWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c20-15(14-4-3-11-23-14)18-16(24)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,24).
What are the key properties of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2329057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).