1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea

C16H22ClN3O2S2 — CID 18557302

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl
InChIInChI=1S/C16H22ClN3O2S2/c1-20(2)24(21,22)15-9-12(5-6-13(15)17)18-16(23)19-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H2,18,19,23)/t10-,11-,14+/m1/s1
InChIKeyYWNMGKBSTVSWBN-GYSYKLTISA-N
MW387.96 g/mol
LogP3.07
Rot. Bonds4

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 18557302) has the molecular formula C16H22ClN3O2S2 and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID18557302
Molecular FormulaC16H22ClN3O2S2
Molecular Weight387.96 g/mol
Exact Mass387.08
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl
InChIInChI=1S/C16H22ClN3O2S2/c1-20(2)24(21,22)15-9-12(5-6-13(15)17)18-16(23)19-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H2,18,19,23)/t10-,11-,14+/m1/s1
InChIKeyYWNMGKBSTVSWBN-GYSYKLTISA-N
XLogP3.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)thiourea
CID 3398700
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8614474
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea (CID 18557302) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is YWNMGKBSTVSWBN-GYSYKLTISA-N. The full InChI is InChI=1S/C16H22ClN3O2S2/c1-20(2)24(21,22)15-9-12(5-6-13(15)17)18-16(23)19-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H2,18,19,23)/t10-,11-,14+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 387.96 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 18557302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).