2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide

C13H16N4S — CID 114788724

IUPAC2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide
SMILESCC(CN(C)c1ncc2ccccc2n1)C(N)=S
InChIInChI=1S/C13H16N4S/c1-9(12(14)18)8-17(2)13-15-7-10-5-3-4-6-11(10)16-13/h3-7,9H,8H2,1-2H3,(H2,14,18)
InChIKeyNNKMMQBEELIBSI-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.99
Rot. Bonds4

About 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide

2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide (PubChem CID 114788724) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide
PubChem CID114788724
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide
SMILESCC(CN(C)c1ncc2ccccc2n1)C(N)=S
InChIInChI=1S/C13H16N4S/c1-9(12(14)18)8-17(2)13-15-7-10-5-3-4-6-11(10)16-13/h3-7,9H,8H2,1-2H3,(H2,14,18)
InChIKeyNNKMMQBEELIBSI-UHFFFAOYSA-N
XLogP1.99
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.99
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

1-[methyl(quinazolin-2-yl)amino]propan-2-ol
CID 114789604
1-N,4-dimethyl-1-N-quinazolin-2-ylpentane-1,3-diamine
CID 114789544
N-(2-chloroethyl)-N-methylquinazolin-2-amine
CID 114789805
2,6-dimethylheptane;N-methyl-N-propan-2-ylquinazolin-2-amine
CID 167588136
3-[ethyl(quinazolin-2-yl)amino]-2-methylpropanimidamide
CID 114788799
methyl 4-[methyl(quinazolin-2-yl)amino]butanoate
CID 114789702
N-ethyl-N'-methyl-N'-quinazolin-2-ylethane-1,2-diamine
CID 114789767
N'-propan-2-yl-N'-quinazolin-2-ylpropane-1,3-diamine
CID 114788668
N-methyl-N-prop-1-en-2-ylquinazolin-2-amine
CID 157035873
ethyl 2-[propan-2-yl(quinazolin-2-yl)amino]acetate
CID 114789698
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
3-[ethyl(quinazolin-2-yl)amino]-2-methylpropanenitrile
CID 114788703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide (CID 114788724) is 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide is CC(CN(C)c1ncc2ccccc2n1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide?
The InChIKey is NNKMMQBEELIBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-9(12(14)18)8-17(2)13-15-7-10-5-3-4-6-11(10)16-13/h3-7,9H,8H2,1-2H3,(H2,14,18).
What are the key properties of 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide?
2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide has a molecular weight of 260.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide is sourced from PubChem (CID 114788724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).