5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C13H17FN4S2 — CID 107524213

IUPAC5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(N(C)C)s1)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H17FN4S2/c1-8(11(15)9-4-6-10(14)7-5-9)19-13-17-16-12(20-13)18(2)3/h4-8,11H,15H2,1-3H3
InChIKeyNKVHNUOVCIWKRL-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.92
Rot. Bonds5

About 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107524213) has the molecular formula C13H17FN4S2 and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID107524213
Molecular FormulaC13H17FN4S2
Molecular Weight312.44 g/mol
Exact Mass312.09
IUPAC Name5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(N(C)C)s1)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H17FN4S2/c1-8(11(15)9-4-6-10(14)7-5-9)19-13-17-16-12(20-13)18(2)3/h4-8,11H,15H2,1-3H3
InChIKeyNKVHNUOVCIWKRL-UHFFFAOYSA-N
XLogP2.92
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 107524213) is 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CC(Sc1nnc(N(C)C)s1)C(N)c1ccc(F)cc1.
What is the InChIKey of 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NKVHNUOVCIWKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S2/c1-8(11(15)9-4-6-10(14)7-5-9)19-13-17-16-12(20-13)18(2)3/h4-8,11H,15H2,1-3H3.
What are the key properties of 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 312.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107524213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).