[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine

C12H14ClN3S2 — CID 102669160

IUPAC[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
SMILESCCc1nsc(SCc2ccc(CN)cc2Cl)n1
InChIInChI=1S/C12H14ClN3S2/c1-2-11-15-12(18-16-11)17-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,6-7,14H2,1H3
InChIKeyILMUFRIPAZLSNT-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.50
Rot. Bonds5

About [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine

[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 102669160) has the molecular formula C12H14ClN3S2 and a molecular weight of 299.85 g/mol. Its IUPAC name is [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID102669160
Molecular FormulaC12H14ClN3S2
Molecular Weight299.85 g/mol
Exact Mass299.03
IUPAC Name[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
SMILESCCc1nsc(SCc2ccc(CN)cc2Cl)n1
InChIInChI=1S/C12H14ClN3S2/c1-2-11-15-12(18-16-11)17-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,6-7,14H2,1H3
InChIKeyILMUFRIPAZLSNT-UHFFFAOYSA-N
XLogP3.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669110
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669115
[2-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol
CID 114065037
3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670346
methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
CID 102765942
[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
CID 102669152
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
[3-chloro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
CID 102669087
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791846
[6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methyl-3-pyridinyl]methanamine
CID 80650767

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine (CID 102669160) is [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine is CCc1nsc(SCc2ccc(CN)cc2Cl)n1.
What is the InChIKey of [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is ILMUFRIPAZLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S2/c1-2-11-15-12(18-16-11)17-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,6-7,14H2,1H3.
What are the key properties of [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine?
[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 299.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 102669160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).