N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine

C13H16BrN3S — CID 114081271

IUPACN-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C13H16BrN3S/c1-3-12-16-17-13(18-12)15-9(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17)
InChIKeyFFZZDCMPLWVONE-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.91
Rot. Bonds5

About N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine

N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 114081271) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID114081271
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C13H16BrN3S/c1-3-12-16-17-13(18-12)15-9(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17)
InChIKeyFFZZDCMPLWVONE-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)propan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260894
5-ethyl-N-[1-(2-fluorophenyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 107647638
5-ethyl-N-(1-methoxypropan-2-yl)-1,3,4-thiadiazol-2-amine
CID 107647778
5-ethyl-N-hexan-2-yl-1,3,4-thiadiazol-2-amine
CID 107648001
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647657
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 107648177
5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
CID 64623041
2-bromo-N-[1-(4-bromophenyl)propan-2-yl]aniline
CID 114081198
5-bromo-N-[1-(4-bromophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625308
5-ethyl-N-(1-naphthalen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 107648050
2-N-(5-bromo-1,3,4-thiadiazol-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 64623280
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-propan-2-yloxybenzamide
CID 54787300

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 114081271) is N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NC(C)Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FFZZDCMPLWVONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-12-16-17-13(18-12)15-9(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 326.26 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-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114081271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).