1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea

C17H26N4O4S2 — CID 9425907

IUPAC1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N4O4S2/c1-17(2,3)19-16(26)21-20-15(22)12-6-8-14(9-7-12)27(23,24)18-11-13-5-4-10-25-13/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m0/s1
InChIKeyUTIWRCPVFPQGBW-ZDUSSCGKSA-N
MW414.55 g/mol
LogP1.05
Rot. Bonds5

About 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea

1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea (PubChem CID 9425907) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
PubChem CID9425907
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N4O4S2/c1-17(2,3)19-16(26)21-20-15(22)12-6-8-14(9-7-12)27(23,24)18-11-13-5-4-10-25-13/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m0/s1
InChIKeyUTIWRCPVFPQGBW-ZDUSSCGKSA-N
XLogP1.05
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
N-(2-acetamidoethyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41129794
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 119597958
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
N-[2-(ethylamino)-2-oxoethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9224830
N-[(2S)-1-aminopropan-2-yl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 120508941

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea (CID 9425907) is 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea?
The InChIKey is UTIWRCPVFPQGBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-17(2,3)19-16(26)21-20-15(22)12-6-8-14(9-7-12)27(23,24)18-11-13-5-4-10-25-13/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m0/s1.
What are the key properties of 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea?
1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea has a molecular weight of 414.55 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 9425907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).