1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

C17H16ClFN2S — CID 3495609

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClFN2S/c18-14-10-12(8-9-15(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)
InChIKeyHUOFGHOYHVIJEU-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.84
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (PubChem CID 3495609) has the molecular formula C17H16ClFN2S and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
PubChem CID3495609
Molecular FormulaC17H16ClFN2S
Molecular Weight334.85 g/mol
Exact Mass334.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClFN2S/c18-14-10-12(8-9-15(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)
InChIKeyHUOFGHOYHVIJEU-UHFFFAOYSA-N
XLogP4.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.84
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-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
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-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (CID 3495609) is 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is Fc1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The InChIKey is HUOFGHOYHVIJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2S/c18-14-10-12(8-9-15(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-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea has a molecular weight of 334.85 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is sourced from PubChem (CID 3495609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).