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

C14H18ClN3S — CID 81325227

IUPACN-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Cl)cc(-c2nnc(CNCC(C)C)s2)c1
InChIInChI=1S/C14H18ClN3S/c1-9(2)7-16-8-13-17-18-14(19-13)11-4-10(3)5-12(15)6-11/h4-6,9,16H,7-8H2,1-3H3
InChIKeyIMPMAVMZXYFWGW-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.91
Rot. Bonds5

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

N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 81325227) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID81325227
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Cl)cc(-c2nnc(CNCC(C)C)s2)c1
InChIInChI=1S/C14H18ClN3S/c1-9(2)7-16-8-13-17-18-14(19-13)11-4-10(3)5-12(15)6-11/h4-6,9,16H,7-8H2,1-3H3
InChIKeyIMPMAVMZXYFWGW-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 81325227) is N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is Cc1cc(Cl)cc(-c2nnc(CNCC(C)C)s2)c1.
What is the InChIKey of N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is IMPMAVMZXYFWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-9(2)7-16-8-13-17-18-14(19-13)11-4-10(3)5-12(15)6-11/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.84 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81325227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).