1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H21N3O4S2 — CID 9114927

IUPAC1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(NCc1ccco1)c1cccc(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C17H21N3O4S2/c21-26(22,19-12-15-6-3-9-24-15)16-7-1-4-13(10-16)20-17(25)18-11-14-5-2-8-23-14/h1,3-4,6-7,9-10,14,19H,2,5,8,11-12H2,(H2,18,20,25)/t14-/m1/s1
InChIKeyYVXFAFSFIJBQEM-CQSZACIVSA-N
MW395.51 g/mol
LogP2.22
Rot. Bonds7

About 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9114927) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9114927
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(NCc1ccco1)c1cccc(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C17H21N3O4S2/c21-26(22,19-12-15-6-3-9-24-15)16-7-1-4-13(10-16)20-17(25)18-11-14-5-2-8-23-14/h1,3-4,6-7,9-10,14,19H,2,5,8,11-12H2,(H2,18,20,25)/t14-/m1/s1
InChIKeyYVXFAFSFIJBQEM-CQSZACIVSA-N
XLogP2.22
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8614308
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133144397
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 24584102
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8614305
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]pentanamide
CID 51154986
2-(azocan-1-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 8680183
2-(furan-2-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 86852545
2-(3,4-dichlorophenyl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 34858380
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 24639746
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9114927) is 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=S(=O)(NCc1ccco1)c1cccc(NC(=S)NC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YVXFAFSFIJBQEM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-26(22,19-12-15-6-3-9-24-15)16-7-1-4-13(10-16)20-17(25)18-11-14-5-2-8-23-14/h1,3-4,6-7,9-10,14,19H,2,5,8,11-12H2,(H2,18,20,25)/t14-/m1/s1.
What are the key properties of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 395.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9114927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).