3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide

C11H19N5S — CID 64830447

IUPAC3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ccnc(N(C)C)n1
InChIInChI=1S/C11H19N5S/c1-8(7-9(12)17)16(4)10-5-6-13-11(14-10)15(2)3/h5-6,8H,7H2,1-4H3,(H2,12,17)
InChIKeyNKIVZHXAXPYASW-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.04
Rot. Bonds5

About 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide

3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide (PubChem CID 64830447) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
PubChem CID64830447
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ccnc(N(C)C)n1
InChIInChI=1S/C11H19N5S/c1-8(7-9(12)17)16(4)10-5-6-13-11(14-10)15(2)3/h5-6,8H,7H2,1-4H3,(H2,12,17)
InChIKeyNKIVZHXAXPYASW-UHFFFAOYSA-N
XLogP1.04
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide?
The IUPAC name of 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide (CID 64830447) is 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide.
What is the SMILES notation for 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide?
The canonical SMILES for 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide is CC(CC(N)=S)N(C)c1ccnc(N(C)C)n1.
What is the InChIKey of 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide?
The InChIKey is NKIVZHXAXPYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-8(7-9(12)17)16(4)10-5-6-13-11(14-10)15(2)3/h5-6,8H,7H2,1-4H3,(H2,12,17).
What are the key properties of 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide?
3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide has a molecular weight of 253.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide is sourced from PubChem (CID 64830447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).