3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide

C12H21N5S — CID 82937928

IUPAC3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NC(C)CN(C)C)c(C(N)=S)c1C
InChIInChI=1S/C12H21N5S/c1-7(6-17(4)5)14-12-10(11(13)18)8(2)9(3)15-16-12/h7H,6H2,1-5H3,(H2,13,18)(H,14,16)
InChIKeyVTYFETVSPYYTCV-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.09
Rot. Bonds5

About 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide

3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 82937928) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID82937928
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NC(C)CN(C)C)c(C(N)=S)c1C
InChIInChI=1S/C12H21N5S/c1-7(6-17(4)5)14-12-10(11(13)18)8(2)9(3)15-16-12/h7H,6H2,1-5H3,(H2,13,18)(H,14,16)
InChIKeyVTYFETVSPYYTCV-UHFFFAOYSA-N
XLogP1.09
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
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-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 82937928) is 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NC(C)CN(C)C)c(C(N)=S)c1C.
What is the InChIKey of 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is VTYFETVSPYYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-7(6-17(4)5)14-12-10(11(13)18)8(2)9(3)15-16-12/h7H,6H2,1-5H3,(H2,13,18)(H,14,16).
What are the key properties of 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 82937928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).