1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea

C12H14FN5S3 — CID 87085161

IUPAC1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)N(C)c1nnc(-c2cncc(F)c2)s1
InChIInChI=1S/C12H14FN5S3/c1-18(11(19)15-3-4-20-2)12-17-16-10(21-12)8-5-9(13)7-14-6-8/h5-7H,3-4H2,1-2H3,(H,15,19)
InChIKeyLPYUZVJXLODOBJ-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.41
Rot. Bonds5

About 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea

1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea (PubChem CID 87085161) has the molecular formula C12H14FN5S3 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea
PubChem CID87085161
Molecular FormulaC12H14FN5S3
Molecular Weight343.48 g/mol
Exact Mass343.04
IUPAC Name1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)N(C)c1nnc(-c2cncc(F)c2)s1
InChIInChI=1S/C12H14FN5S3/c1-18(11(19)15-3-4-20-2)12-17-16-10(21-12)8-5-9(13)7-14-6-8/h5-7H,3-4H2,1-2H3,(H,15,19)
InChIKeyLPYUZVJXLODOBJ-UHFFFAOYSA-N
XLogP2.41
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea?
The IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea (CID 87085161) is 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea?
The canonical SMILES for 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea is CSCCNC(=S)N(C)c1nnc(-c2cncc(F)c2)s1.
What is the InChIKey of 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea?
The InChIKey is LPYUZVJXLODOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5S3/c1-18(11(19)15-3-4-20-2)12-17-16-10(21-12)8-5-9(13)7-14-6-8/h5-7H,3-4H2,1-2H3,(H,15,19).
What are the key properties of 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea?
1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea has a molecular weight of 343.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-methylsulfanylethyl)thiourea is sourced from PubChem (CID 87085161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).