1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine

C12H14ClN3S2 — CID 114866477

IUPAC1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nsc(Sc2ccc(Cl)cc2CC(C)N)n1
InChIInChI=1S/C12H14ClN3S2/c1-7(14)5-9-6-10(13)3-4-11(9)17-12-15-8(2)16-18-12/h3-4,6-7H,5,14H2,1-2H3
InChIKeyBKKAGHODCQWUMI-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.54
Rot. Bonds4

About 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine

1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine (PubChem CID 114866477) has the molecular formula C12H14ClN3S2 and a molecular weight of 299.85 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
PubChem CID114866477
Molecular FormulaC12H14ClN3S2
Molecular Weight299.85 g/mol
Exact Mass299.03
IUPAC Name1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nsc(Sc2ccc(Cl)cc2CC(C)N)n1
InChIInChI=1S/C12H14ClN3S2/c1-7(14)5-9-6-10(13)3-4-11(9)17-12-15-8(2)16-18-12/h3-4,6-7H,5,14H2,1-2H3
InChIKeyBKKAGHODCQWUMI-UHFFFAOYSA-N
XLogP3.54
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine
CID 114865963
N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114865103
5-(2,5-difluorophenyl)sulfanyl-3-methyl-1,2,4-thiadiazole
CID 133426349
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-5-chlorophenyl]propan-2-amine
CID 114866424
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 81159566
1-[4-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114865881
3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 106891371
1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine
CID 114059039
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]isoquinolin-5-amine
CID 106948847
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
1-(4-chloro-2-iodophenyl)propan-2-amine
CID 130001695

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine (CID 114866477) is 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine is Cc1nsc(Sc2ccc(Cl)cc2CC(C)N)n1.
What is the InChIKey of 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine?
The InChIKey is BKKAGHODCQWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S2/c1-7(14)5-9-6-10(13)3-4-11(9)17-12-15-8(2)16-18-12/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine?
1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine has a molecular weight of 299.85 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 114866477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).