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

C15H18F2N2S2 — CID 18556406

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H18F2N2S2/c16-14(17)21-12-5-3-11(4-6-12)18-15(20)19-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2,(H2,18,19,20)/t9-,10-,13-/m1/s1
InChIKeyPTCCYPOZTIQZLW-GIPNMCIBSA-N
MW328.45 g/mol
LogP4.48
Rot. Bonds4

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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 18556406) has the molecular formula C15H18F2N2S2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID18556406
Molecular FormulaC15H18F2N2S2
Molecular Weight328.45 g/mol
Exact Mass328.09
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H18F2N2S2/c16-14(17)21-12-5-3-11(4-6-12)18-15(20)19-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2,(H2,18,19,20)/t9-,10-,13-/m1/s1
InChIKeyPTCCYPOZTIQZLW-GIPNMCIBSA-N
XLogP4.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
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-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 10400491
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
CID 71901869

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 18556406) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is PTCCYPOZTIQZLW-GIPNMCIBSA-N. The full InChI is InChI=1S/C15H18F2N2S2/c16-14(17)21-12-5-3-11(4-6-12)18-15(20)19-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2,(H2,18,19,20)/t9-,10-,13-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 328.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 18556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).