1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

C12H14N6S2 — CID 100774324

IUPAC1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc(C)cc(Sc2ncccn2)n1
InChIInChI=1S/C12H14N6S2/c1-3-13-11(19)18-10-16-8(2)7-9(17-10)20-12-14-5-4-6-15-12/h4-7H,3H2,1-2H3,(H2,13,16,17,18,19)
InChIKeyCBZDWSGWECTUNU-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.03
Rot. Bonds4

About 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100774324) has the molecular formula C12H14N6S2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100774324
Molecular FormulaC12H14N6S2
Molecular Weight306.42 g/mol
Exact Mass306.07
IUPAC Name1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc(C)cc(Sc2ncccn2)n1
InChIInChI=1S/C12H14N6S2/c1-3-13-11(19)18-10-16-8(2)7-9(17-10)20-12-14-5-4-6-15-12/h4-7H,3H2,1-2H3,(H2,13,16,17,18,19)
InChIKeyCBZDWSGWECTUNU-UHFFFAOYSA-N
XLogP2.03
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100783074
1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100779219
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-[(4-methylphenyl)methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783111
1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791072
1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
CID 133260778
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100774324) is 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is CCNC(=S)Nc1nc(C)cc(Sc2ncccn2)n1.
What is the InChIKey of 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is CBZDWSGWECTUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S2/c1-3-13-11(19)18-10-16-8(2)7-9(17-10)20-12-14-5-4-6-15-12/h4-7H,3H2,1-2H3,(H2,13,16,17,18,19).
What are the key properties of 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 306.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100774324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).