1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

C17H16F2N2S — CID 133214458

IUPAC1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H16F2N2S/c18-14-9-8-12(10-15(14)19)20-17(22)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H2,20,21,22)
InChIKeyVZMDWZMTLWILDI-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.33
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (PubChem CID 133214458) has the molecular formula C17H16F2N2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
PubChem CID133214458
Molecular FormulaC17H16F2N2S
Molecular Weight318.39 g/mol
Exact Mass318.10
IUPAC Name1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H16F2N2S/c18-14-9-8-12(10-15(14)19)20-17(22)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H2,20,21,22)
InChIKeyVZMDWZMTLWILDI-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.33
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-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
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-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
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-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642176
1-(3-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642206
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704
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-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (CID 133214458) is 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is Fc1ccc(NC(=S)NC2CCCc3ccccc32)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The InChIKey is VZMDWZMTLWILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2S/c18-14-9-8-12(10-15(14)19)20-17(22)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H2,20,21,22).
What are the key properties of 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea has a molecular weight of 318.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is sourced from PubChem (CID 133214458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).