2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide

C11H16N4O2S2 — CID 107546694

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H16N4O2S2/c1-7-5-9(10(12)18)14-11(13-7)15(2)8-3-4-19(16,17)6-8/h5,8H,3-4,6H2,1-2H3,(H2,12,18)
InChIKeyOGDXCZRWOIBQLZ-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.04
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546694) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107546694
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H16N4O2S2/c1-7-5-9(10(12)18)14-11(13-7)15(2)8-3-4-19(16,17)6-8/h5,8H,3-4,6H2,1-2H3,(H2,12,18)
InChIKeyOGDXCZRWOIBQLZ-UHFFFAOYSA-N
XLogP0.04
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
2-[(4-ethylcyclohexyl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546845
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109331426
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331451
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109329747

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide (CID 107546694) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is OGDXCZRWOIBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-7-5-9(10(12)18)14-11(13-7)15(2)8-3-4-19(16,17)6-8/h5,8H,3-4,6H2,1-2H3,(H2,12,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 300.41 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).