2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide

C13H15BrN4S — CID 107277474

IUPAC2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1cnn(C)c1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H15BrN4S/c1-17(7-9-6-16-18(2)8-9)10-3-4-11(13(15)19)12(14)5-10/h3-6,8H,7H2,1-2H3,(H2,15,19)
InChIKeyVKFNLZAHDKVJFA-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.45
Rot. Bonds4

About 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide

2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide (PubChem CID 107277474) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
PubChem CID107277474
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1cnn(C)c1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H15BrN4S/c1-17(7-9-6-16-18(2)8-9)10-3-4-11(13(15)19)12(14)5-10/h3-6,8H,7H2,1-2H3,(H2,15,19)
InChIKeyVKFNLZAHDKVJFA-UHFFFAOYSA-N
XLogP2.45
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.45
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

2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-3-carbothioamide
CID 61442220
4-(aminomethyl)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 55154692
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 102813654
6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-2-carbothioamide
CID 64589435
(1R)-1-[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]ethanol
CID 55183379
2-ethoxy-4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63672184
3-bromo-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 79532541
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzonitrile
CID 81281986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide (CID 107277474) is 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide is CN(Cc1cnn(C)c1)c1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is VKFNLZAHDKVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-17(7-9-6-16-18(2)8-9)10-3-4-11(13(15)19)12(14)5-10/h3-6,8H,7H2,1-2H3,(H2,15,19).
What are the key properties of 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide?
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 107277474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).