3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide

C14H16N2O3S2 — CID 61470628

IUPAC3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NCCc2ccco2)c1
InChIInChI=1S/C14H16N2O3S2/c15-14(20)12-4-1-3-11(9-12)10-21(17,18)16-7-6-13-5-2-8-19-13/h1-5,8-9,16H,6-7,10H2,(H2,15,20)
InChIKeyYWNCXJNMUGROIF-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.58
Rot. Bonds7

About 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide

3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide (PubChem CID 61470628) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
PubChem CID61470628
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NCCc2ccco2)c1
InChIInChI=1S/C14H16N2O3S2/c15-14(20)12-4-1-3-11(9-12)10-21(17,18)16-7-6-13-5-2-8-19-13/h1-5,8-9,16H,6-7,10H2,(H2,15,20)
InChIKeyYWNCXJNMUGROIF-UHFFFAOYSA-N
XLogP1.58
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.58
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

1-[3-(aminomethyl)phenyl]-N-[2-(furan-2-yl)ethyl]methanesulfonamide
CID 61472657
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
N-[2-(furan-2-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110733578
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
1-[3-(aminomethyl)phenyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 54886109
2-(furan-2-yl)ethylthiourea
CID 61472901
3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 54897181
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide (CID 61470628) is 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)NCCc2ccco2)c1.
What is the InChIKey of 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide?
The InChIKey is YWNCXJNMUGROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c15-14(20)12-4-1-3-11(9-12)10-21(17,18)16-7-6-13-5-2-8-19-13/h1-5,8-9,16H,6-7,10H2,(H2,15,20).
What are the key properties of 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide?
3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61470628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).