(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine

C13H14ClFN4S — CID 130291116

IUPAC(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine
SMILESN[C@H](NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4S/c14-8-2-1-3-9(15)11(8)13(16)17-6-10-12(7-4-5-7)18-19-20-10/h1-3,7,13,17H,4-6,16H2/t13-/m1/s1
InChIKeyWWZHQJMGYVPKBX-CYBMUJFWSA-N
MW312.80 g/mol
LogP2.96
Rot. Bonds5

About (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine

(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine (PubChem CID 130291116) has the molecular formula C13H14ClFN4S and a molecular weight of 312.80 g/mol. Its IUPAC name is (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine.

Molecular Properties

Compound Name(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine
PubChem CID130291116
Molecular FormulaC13H14ClFN4S
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine
SMILESN[C@H](NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4S/c14-8-2-1-3-9(15)11(8)13(16)17-6-10-12(7-4-5-7)18-19-20-10/h1-3,7,13,17H,4-6,16H2/t13-/m1/s1
InChIKeyWWZHQJMGYVPKBX-CYBMUJFWSA-N
XLogP2.96
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]methanamine
CID 25189824
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189555
(1R)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189556
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189557
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 25189623
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-1-phenylmethanamine
CID 25189624
2-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]propan-2-amine
CID 57659806
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 130290785
(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
CID 135225016
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 25189625
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]cyclopropanamine
CID 47014143
1-[4-(3-chloro-4-fluorophenyl)thiadiazol-5-yl]-N-methylmethanamine
CID 65208945

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine?
The IUPAC name of (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine (CID 130291116) is (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine.
What is the SMILES notation for (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine?
The canonical SMILES for (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine is N[C@H](NCc1snnc1C1CC1)c1c(F)cccc1Cl.
What is the InChIKey of (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine?
The InChIKey is WWZHQJMGYVPKBX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14ClFN4S/c14-8-2-1-3-9(15)11(8)13(16)17-6-10-12(7-4-5-7)18-19-20-10/h1-3,7,13,17H,4-6,16H2/t13-/m1/s1.
What are the key properties of (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine?
(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine has a molecular weight of 312.80 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine is sourced from PubChem (CID 130291116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).