3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide

C14H19N5S — CID 103203922

IUPAC3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nnc2ccccc2n1
InChIInChI=1S/C14H19N5S/c1-10(2)9-19(8-7-13(15)20)14-16-11-5-3-4-6-12(11)17-18-14/h3-6,10H,7-9H2,1-2H3,(H2,15,20)
InChIKeyJQHPOTQIDSQKHF-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.16
Rot. Bonds6

About 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide

3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide (PubChem CID 103203922) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
PubChem CID103203922
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nnc2ccccc2n1
InChIInChI=1S/C14H19N5S/c1-10(2)9-19(8-7-13(15)20)14-16-11-5-3-4-6-12(11)17-18-14/h3-6,10H,7-9H2,1-2H3,(H2,15,20)
InChIKeyJQHPOTQIDSQKHF-UHFFFAOYSA-N
XLogP2.16
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.16
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

3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
CID 62482619
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
CID 103203991
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203754
N'-(1,2,4-benzotriazin-3-yl)-N'-pentan-3-ylethane-1,2-diamine
CID 103205202
3-[propan-2-yl(quinolin-2-yl)amino]propanethioamide
CID 54996763
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]propanethioamide
CID 65271838
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide
CID 114788724
N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
CID 103205075
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
ethyl 2-[1,2,4-benzotriazin-3-yl(propyl)amino]acetate
CID 103204951
methyl 2-[1,2,4-benzotriazin-3-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103204961

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide (CID 103203922) is 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)c1nnc2ccccc2n1.
What is the InChIKey of 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide?
The InChIKey is JQHPOTQIDSQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-10(2)9-19(8-7-13(15)20)14-16-11-5-3-4-6-12(11)17-18-14/h3-6,10H,7-9H2,1-2H3,(H2,15,20).
What are the key properties of 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide?
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide has a molecular weight of 289.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 103203922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).