5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C12H15ClN4S2 — CID 55240188

IUPAC5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1c(Cl)cccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15ClN4S2/c1-14-7-8-9(13)5-4-6-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyBJHSOMBXBKABNR-UHFFFAOYSA-N
MW314.87 g/mol
LogP3.13
Rot. Bonds5

About 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 55240188) has the molecular formula C12H15ClN4S2 and a molecular weight of 314.87 g/mol. Its IUPAC name is 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID55240188
Molecular FormulaC12H15ClN4S2
Molecular Weight314.87 g/mol
Exact Mass314.04
IUPAC Name5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1c(Cl)cccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15ClN4S2/c1-14-7-8-9(13)5-4-6-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyBJHSOMBXBKABNR-UHFFFAOYSA-N
XLogP3.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114066362
(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
CID 63814167
5-[2-[1-(ethylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736606
1-(2,6-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839804
1-[2-chloro-6-(2-methoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 55239641
5-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804810
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 113431904
1-[2-chloro-6-(2-methylpropylsulfanyl)phenyl]-N-methylmethanamine
CID 63809725
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 106533724
1-[2-chloro-6-(2,5-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809424

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 55240188) is 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CNCc1c(Cl)cccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BJHSOMBXBKABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S2/c1-14-7-8-9(13)5-4-6-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3.
What are the key properties of 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 314.87 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55240188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).