2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide

C13H22N4OS — CID 107548070

IUPAC2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCCCCOCCCNc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C13H22N4OS/c1-3-4-7-18-8-5-6-15-13-16-10(2)9-11(17-13)12(14)19/h9H,3-8H2,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyTZAZOZLKNIOWRC-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.04
Rot. Bonds9

About 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide

2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107548070) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107548070
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCCCCOCCCNc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C13H22N4OS/c1-3-4-7-18-8-5-6-15-13-16-10(2)9-11(17-13)12(14)19/h9H,3-8H2,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyTZAZOZLKNIOWRC-UHFFFAOYSA-N
XLogP2.04
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
N-(2-butoxyethyl)-4,6-dimethylpyrimidin-2-amine
CID 61175879
N-[3-(2-aminoethoxy)propyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 106308368
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide
CID 107548008
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
CID 107548151
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
N-(3-butoxypropyl)-2,6-dimethylpyridin-4-amine
CID 114272189
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
CID 107545023
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
2-[2-[cyclopropyl(methyl)amino]ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547375
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide (CID 107548070) is 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide is CCCCOCCCNc1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is TZAZOZLKNIOWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-3-4-7-18-8-5-6-15-13-16-10(2)9-11(17-13)12(14)19/h9H,3-8H2,1-2H3,(H2,14,19)(H,15,16,17).
What are the key properties of 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide?
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107548070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).