1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C18H18F2N2S2 — CID 2453667

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C18H18F2N2S2/c19-17(20)24-14-10-8-13(9-11-14)21-18(23)22-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2,(H2,21,22,23)/t16-/m1/s1
InChIKeyJTCKHOQYGMGSSN-MRXNPFEDSA-N
MW364.49 g/mol
LogP5.37
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 2453667) has the molecular formula C18H18F2N2S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
PubChem CID2453667
Molecular FormulaC18H18F2N2S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C18H18F2N2S2/c19-17(20)24-14-10-8-13(9-11-14)21-18(23)22-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2,(H2,21,22,23)/t16-/m1/s1
InChIKeyJTCKHOQYGMGSSN-MRXNPFEDSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.37
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-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642176
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
1-prop-2-enyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 4997238
1-(4-fluorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848239

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 2453667) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is FC(F)Sc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The InChIKey is JTCKHOQYGMGSSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F2N2S2/c19-17(20)24-14-10-8-13(9-11-14)21-18(23)22-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2,(H2,21,22,23)/t16-/m1/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 364.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 2453667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).