2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide

C13H15N5S — CID 114786329

IUPAC2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide
SMILESCc1nnc(N(C)c2ccccc2C(N)=S)nc1C
InChIInChI=1S/C13H15N5S/c1-8-9(2)16-17-13(15-8)18(3)11-7-5-4-6-10(11)12(14)19/h4-7H,1-3H3,(H2,14,19)
InChIKeySKGOSICRZGIQKK-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.89
Rot. Bonds3

About 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide

2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide (PubChem CID 114786329) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide
PubChem CID114786329
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide
SMILESCc1nnc(N(C)c2ccccc2C(N)=S)nc1C
InChIInChI=1S/C13H15N5S/c1-8-9(2)16-17-13(15-8)18(3)11-7-5-4-6-10(11)12(14)19/h4-7H,1-3H3,(H2,14,19)
InChIKeySKGOSICRZGIQKK-UHFFFAOYSA-N
XLogP1.89
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
CID 136973267
2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide
CID 114598441
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
3-(2-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 62002641
N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107688738
2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
CID 82966083
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide
CID 103203923
N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
CID 114343651
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide (CID 114786329) is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide is Cc1nnc(N(C)c2ccccc2C(N)=S)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide?
The InChIKey is SKGOSICRZGIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-8-9(2)16-17-13(15-8)18(3)11-7-5-4-6-10(11)12(14)19/h4-7H,1-3H3,(H2,14,19).
What are the key properties of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide?
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide has a molecular weight of 273.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114786329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).