N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine

C16H22FN3S — CID 81480568

IUPACN-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCc1cccc(-c2nnc(CCCNCC(C)C)s2)c1F
InChIInChI=1S/C16H22FN3S/c1-11(2)10-18-9-5-8-14-19-20-16(21-14)13-7-4-6-12(3)15(13)17/h4,6-7,11,18H,5,8-10H2,1-3H3
InChIKeyMELMIELAHGURJX-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.83
Rot. Bonds7

About N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine

N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (PubChem CID 81480568) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
PubChem CID81480568
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCc1cccc(-c2nnc(CCCNCC(C)C)s2)c1F
InChIInChI=1S/C16H22FN3S/c1-11(2)10-18-9-5-8-14-19-20-16(21-14)13-7-4-6-12(3)15(13)17/h4,6-7,11,18H,5,8-10H2,1-3H3
InChIKeyMELMIELAHGURJX-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (CID 81480568) is N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is Cc1cccc(-c2nnc(CCCNCC(C)C)s2)c1F.
What is the InChIKey of N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is MELMIELAHGURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-11(2)10-18-9-5-8-14-19-20-16(21-14)13-7-4-6-12(3)15(13)17/h4,6-7,11,18H,5,8-10H2,1-3H3.
What are the key properties of N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81480568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).