3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine

C12H13ClFN3S — CID 70975060

IUPAC3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CNc1nc(Cl)ns1)c1ccc(F)cc1
InChIInChI=1S/C12H13ClFN3S/c1-12(2,8-3-5-9(14)6-4-8)7-15-11-16-10(13)17-18-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyDVORDEYUKVMOLW-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.72
Rot. Bonds4

About 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine

3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine (PubChem CID 70975060) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
PubChem CID70975060
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC Name3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CNc1nc(Cl)ns1)c1ccc(F)cc1
InChIInChI=1S/C12H13ClFN3S/c1-12(2,8-3-5-9(14)6-4-8)7-15-11-16-10(13)17-18-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyDVORDEYUKVMOLW-UHFFFAOYSA-N
XLogP3.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
CID 70975274
N-[2-(4-fluorophenyl)-2-methylpropyl]-3-pyridin-2-yl-1,2,4-thiadiazol-5-amine
CID 70975125
N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 70977598
methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate
CID 146704726
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 70975256
N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-piperidin-2-ylethyl)-1,2,4-thiadiazol-5-amine
CID 70974816
4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile
CID 89154282
2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-1-ol
CID 115133734
3-chloro-N-methyl-1,2,4-thiadiazol-5-amine
CID 55287253
6-bromo-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-triazin-3-amine
CID 118368939
2-(4-fluorophenyl)propan-2-amine
CID 13025665
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine (CID 70975060) is 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine is CC(C)(CNc1nc(Cl)ns1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DVORDEYUKVMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-12(2,8-3-5-9(14)6-4-8)7-15-11-16-10(13)17-18-11/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine?
3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 285.78 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70975060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).