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

C16H22N2O2S2 — CID 98786916

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
SMILESCS(=O)(=O)Cc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H22N2O2S2/c1-22(19,20)10-11-3-6-14(7-4-11)17-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,12-13,15H,2,5,8-10H2,1H3,(H2,17,18,21)/t12-,13-,15+/m0/s1
InChIKeyNWHZZOXZMKPWNL-KCQAQPDRSA-N
MW338.50 g/mol
LogP2.71
Rot. Bonds4

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea (PubChem CID 98786916) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
PubChem CID98786916
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
SMILESCS(=O)(=O)Cc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H22N2O2S2/c1-22(19,20)10-11-3-6-14(7-4-11)17-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,12-13,15H,2,5,8-10H2,1H3,(H2,17,18,21)/t12-,13-,15+/m0/s1
InChIKeyNWHZZOXZMKPWNL-KCQAQPDRSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.71
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-phenylthiourea
CID 11882248
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 10400491
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
CID 71901869
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
CID 18557302
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea (CID 98786916) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea is CS(=O)(=O)Cc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea?
The InChIKey is NWHZZOXZMKPWNL-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-22(19,20)10-11-3-6-14(7-4-11)17-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,12-13,15H,2,5,8-10H2,1H3,(H2,17,18,21)/t12-,13-,15+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea has a molecular weight of 338.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea is sourced from PubChem (CID 98786916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).