2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide

C13H23N5S — CID 107547215

IUPAC2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCCN(CC)CC(C)Nc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C13H23N5S/c1-5-18(6-2)8-10(4)16-13-15-9(3)7-11(17-13)12(14)19/h7,10H,5-6,8H2,1-4H3,(H2,14,19)(H,15,16,17)
InChIKeyQQOWOOZXSZUWCH-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.56
Rot. Bonds7

About 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide

2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547215) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107547215
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCCN(CC)CC(C)Nc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C13H23N5S/c1-5-18(6-2)8-10(4)16-13-15-9(3)7-11(17-13)12(14)19/h7,10H,5-6,8H2,1-4H3,(H2,14,19)(H,15,16,17)
InChIKeyQQOWOOZXSZUWCH-UHFFFAOYSA-N
XLogP1.56
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-diethyl-2-N-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)propane-1,2-diamine
CID 115974900
4-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbothioamide
CID 62926107
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547540
2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546937
2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
CID 107547846
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
2-(butan-2-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319063
2-N-(4,6-dimethylpyrimidin-2-yl)propane-1,2-diamine
CID 63732356
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070

Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide (CID 107547215) is 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide is CCN(CC)CC(C)Nc1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is QQOWOOZXSZUWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-5-18(6-2)8-10(4)16-13-15-9(3)7-11(17-13)12(14)19/h7,10H,5-6,8H2,1-4H3,(H2,14,19)(H,15,16,17).
What are the key properties of 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide?
2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 281.43 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).