1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine

C10H10ClN3S2 — CID 114864146

IUPAC1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C10H10ClN3S2/c1-12-5-7-2-3-8(11)4-9(7)16-10-14-13-6-15-10/h2-4,6,12H,5H2,1H3
InChIKeyBTSOTWUVFCQITA-UHFFFAOYSA-N
MW271.80 g/mol
LogP3.06
Rot. Bonds4

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

1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 114864146) has the molecular formula C10H10ClN3S2 and a molecular weight of 271.80 g/mol. Its IUPAC name is 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID114864146
Molecular FormulaC10H10ClN3S2
Molecular Weight271.80 g/mol
Exact Mass271.00
IUPAC Name1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C10H10ClN3S2/c1-12-5-7-2-3-8(11)4-9(7)16-10-14-13-6-15-10/h2-4,6,12H,5H2,1H3
InChIKeyBTSOTWUVFCQITA-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
1-[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 63806022
[5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanol
CID 114865454
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 114863636
1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864086
N-[[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806004
1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865064
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864533
N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806514
5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 54367463

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine (CID 114864146) is 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Sc1nncs1.
What is the InChIKey of 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is BTSOTWUVFCQITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c1-12-5-7-2-3-8(11)4-9(7)16-10-14-13-6-15-10/h2-4,6,12H,5H2,1H3.
What are the key properties of 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 271.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114864146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).