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

C13H16ClN3S2 — CID 114864151

IUPACN-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-3-4-11(14)5-12(10)19-13-17-16-8-18-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyLDKHXPWSNGGMPB-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.09
Rot. Bonds6

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

N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114864151) has the molecular formula C13H16ClN3S2 and a molecular weight of 313.88 g/mol. Its IUPAC name is N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114864151
Molecular FormulaC13H16ClN3S2
Molecular Weight313.88 g/mol
Exact Mass313.05
IUPAC NameN-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-3-4-11(14)5-12(10)19-13-17-16-8-18-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyLDKHXPWSNGGMPB-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

1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864146
N-[[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806004
N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806514
N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55240774
4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 114863636
[5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanol
CID 114865454
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864894
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 114864151) is N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1Sc1nncs1.
What is the InChIKey of N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LDKHXPWSNGGMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S2/c1-9(2)6-15-7-10-3-4-11(14)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-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-chloro-2-(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-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).