2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide

C12H20N4S — CID 107547586

IUPAC2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC(C)C(C)C)n1
InChIInChI=1S/C12H20N4S/c1-7(2)8(3)6-14-12-15-9(4)5-10(16-12)11(13)17/h5,7-8H,6H2,1-4H3,(H2,13,17)(H,14,15,16)
InChIKeyLCMAWCTUBZUOKS-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.12
Rot. Bonds5

About 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide

2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547586) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547586
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC(C)C(C)C)n1
InChIInChI=1S/C12H20N4S/c1-7(2)8(3)6-14-12-15-9(4)5-10(16-12)11(13)17/h5,7-8H,6H2,1-4H3,(H2,13,17)(H,14,15,16)
InChIKeyLCMAWCTUBZUOKS-UHFFFAOYSA-N
XLogP2.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547653
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
6-methyl-2-[(2-methylcyclopropyl)methylamino]pyrimidine-4-carbothioamide
CID 107548041
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547600
6-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-4-carbothioamide
CID 107547389
2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547215
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide (CID 107547586) is 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NCC(C)C(C)C)n1.
What is the InChIKey of 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is LCMAWCTUBZUOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-7(2)8(3)6-14-12-15-9(4)5-10(16-12)11(13)17/h5,7-8H,6H2,1-4H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide?
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).