1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea

C23H21N5O4S2 — CID 42992799

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIInChI=1S/C23H21N5O4S2/c1-28(2)34(30,31)16-8-5-7-15(13-16)24-23(33)27-26-22(29)18-14-20(21-11-6-12-32-21)25-19-10-4-3-9-17(18)19/h3-14H,1-2H3,(H,26,29)(H2,24,27,33)
InChIKeyAFGNGBBCJNVPCO-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea (PubChem CID 42992799) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea
PubChem CID42992799
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIInChI=1S/C23H21N5O4S2/c1-28(2)34(30,31)16-8-5-7-15(13-16)24-23(33)27-26-22(29)18-14-20(21-11-6-12-32-21)25-19-10-4-3-9-17(18)19/h3-14H,1-2H3,(H,26,29)(H2,24,27,33)
InChIKeyAFGNGBBCJNVPCO-UHFFFAOYSA-N
XLogP3.38
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 26289344
N-[1-[2-[2-(furan-2-yl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55350263
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 167851966
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8742136
N-[4-[2-[2-[2-(furan-2-yl)quinoline-4-carbonyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 134029227
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935
1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea
CID 4854176
N-tert-butyl-2-(furan-2-yl)quinoline-4-carboxamide
CID 3611196
N-(3,5-dimethoxyphenyl)-2-(furan-2-yl)quinoline-4-carboxamide
CID 9096906
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 55442123
N-(2-anilino-2-oxoethyl)-2-(furan-2-yl)-N-methylquinoline-4-carboxamide
CID 55638886

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea (CID 42992799) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc(-c3ccco3)nc3ccccc23)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea?
The InChIKey is AFGNGBBCJNVPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-28(2)34(30,31)16-8-5-7-15(13-16)24-23(33)27-26-22(29)18-14-20(21-11-6-12-32-21)25-19-10-4-3-9-17(18)19/h3-14H,1-2H3,(H,26,29)(H2,24,27,33).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea has a molecular weight of 495.59 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea is sourced from PubChem (CID 42992799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).