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

C14H18BrN3S — CID 81488183

IUPACN-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2ccc(C)c(Br)c2)s1
InChIInChI=1S/C14H18BrN3S/c1-4-7-16-10(3)13-17-18-14(19-13)11-6-5-9(2)12(15)8-11/h5-6,8,10,16H,4,7H2,1-3H3
InChIKeyROLSYEVLRLUKMW-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.34
Rot. Bonds5

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

N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 81488183) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID81488183
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC NameN-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2ccc(C)c(Br)c2)s1
InChIInChI=1S/C14H18BrN3S/c1-4-7-16-10(3)13-17-18-14(19-13)11-6-5-9(2)12(15)8-11/h5-6,8,10,16H,4,7H2,1-3H3
InChIKeyROLSYEVLRLUKMW-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107966972
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
N-[1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81324177
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107954758
1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107942021
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
CID 107958082
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047
1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114020283

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 81488183) is N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1nnc(-c2ccc(C)c(Br)c2)s1.
What is the InChIKey of N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is ROLSYEVLRLUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-4-7-16-10(3)13-17-18-14(19-13)11-6-5-9(2)12(15)8-11/h5-6,8,10,16H,4,7H2,1-3H3.
What are the key properties of N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 340.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 81488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).