3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide

C13H13ClN4S — CID 55140777

IUPAC3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ccc(Cl)nn1
InChIInChI=1S/C13H13ClN4S/c1-18(12-6-5-11(14)16-17-12)8-9-3-2-4-10(7-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19)
InChIKeyQYMYYWVSUCTBOX-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.40
Rot. Bonds4

About 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide

3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide (PubChem CID 55140777) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
PubChem CID55140777
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ccc(Cl)nn1
InChIInChI=1S/C13H13ClN4S/c1-18(12-6-5-11(14)16-17-12)8-9-3-2-4-10(7-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19)
InChIKeyQYMYYWVSUCTBOX-UHFFFAOYSA-N
XLogP2.40
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-(5-methylpyridazin-3-yl)amino]methyl]benzenecarbothioamide
CID 106549304
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
CID 64830250
3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
CID 62967915
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide (CID 55140777) is 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)c1ccc(Cl)nn1.
What is the InChIKey of 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide?
The InChIKey is QYMYYWVSUCTBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-18(12-6-5-11(14)16-17-12)8-9-3-2-4-10(7-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19).
What are the key properties of 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide?
3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide has a molecular weight of 292.80 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 55140777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).