N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C13H16ClN3S2 — CID 63806514

IUPACN-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1Sc1nncs1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-11(14)4-3-5-12(10)19-13-17-16-8-18-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyHAMJSUSNXKVFGI-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.09
Rot. Bonds6

About N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63806514) has the molecular formula C13H16ClN3S2 and a molecular weight of 313.88 g/mol. Its IUPAC name is N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63806514
Molecular FormulaC13H16ClN3S2
Molecular Weight313.88 g/mol
Exact Mass313.05
IUPAC NameN-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1Sc1nncs1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-11(14)4-3-5-12(10)19-13-17-16-8-18-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyHAMJSUSNXKVFGI-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-6-thiophen-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 63806915
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63809896
N-[[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806004
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 55238292
N-[[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806182
5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55240188
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
3-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 65037486
N-[[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113276768

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 63806514) is N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1c(Cl)cccc1Sc1nncs1.
What is the InChIKey of N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is HAMJSUSNXKVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-11(14)4-3-5-12(10)19-13-17-16-8-18-13/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.88 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63806514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).