1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

C19H28N4O2S2 — CID 8660073

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C19H28N4O2S2/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(26)20-14-7-6-8-15(12-14)27(24,25)23(4)5/h6-8,12-13H,9-11H2,1-5H3,(H2,20,22,26)/b21-16-/t13-,19+/m0/s1
InChIKeyHKLWTJIQOIBDOY-JSHBZVNWSA-N
MW408.59 g/mol
LogP3.43
Rot. Bonds4

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (PubChem CID 8660073) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
PubChem CID8660073
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C19H28N4O2S2/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(26)20-14-7-6-8-15(12-14)27(24,25)23(4)5/h6-8,12-13H,9-11H2,1-5H3,(H2,20,22,26)/b21-16-/t13-,19+/m0/s1
InChIKeyHKLWTJIQOIBDOY-JSHBZVNWSA-N
XLogP3.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylcyclohexyl)thiourea
CID 8660201
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 23375799
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 11914394
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (CID 8660073) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The InChIKey is HKLWTJIQOIBDOY-JSHBZVNWSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(26)20-14-7-6-8-15(12-14)27(24,25)23(4)5/h6-8,12-13H,9-11H2,1-5H3,(H2,20,22,26)/b21-16-/t13-,19+/m0/s1.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea has a molecular weight of 408.59 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is sourced from PubChem (CID 8660073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).