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

C18H17F3N2S — CID 100641487

IUPAC1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C18H17F3N2S/c19-18(20,21)13-8-10-14(11-9-13)22-17(24)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16H,3,5,7H2,(H2,22,23,24)/t16-/m1/s1
InChIKeyBDZUVHUYIKGXMH-MRXNPFEDSA-N
MW350.41 g/mol
LogP5.07
Rot. Bonds2

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

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100641487) has the molecular formula C18H17F3N2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100641487
Molecular FormulaC18H17F3N2S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C18H17F3N2S/c19-18(20,21)13-8-10-14(11-9-13)22-17(24)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16H,3,5,7H2,(H2,22,23,24)/t16-/m1/s1
InChIKeyBDZUVHUYIKGXMH-MRXNPFEDSA-N
XLogP5.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667
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-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
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-(4-fluorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848239
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100641487) is 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BDZUVHUYIKGXMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17F3N2S/c19-18(20,21)13-8-10-14(11-9-13)22-17(24)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16H,3,5,7H2,(H2,22,23,24)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 350.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100641487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).