1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

C16H16N6OS2 — CID 100779219

IUPAC1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(C)o2)n1
InChIInChI=1S/C16H16N6OS2/c1-10-8-13(25-16-17-6-3-7-18-16)21-14(20-10)22-15(24)19-9-12-5-4-11(2)23-12/h3-8H,9H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyJWZBCNKBSRAXDU-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.11
Rot. Bonds5

About 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100779219) has the molecular formula C16H16N6OS2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100779219
Molecular FormulaC16H16N6OS2
Molecular Weight372.48 g/mol
Exact Mass372.08
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(C)o2)n1
InChIInChI=1S/C16H16N6OS2/c1-10-8-13(25-16-17-6-3-7-18-16)21-14(20-10)22-15(24)19-9-12-5-4-11(2)23-12/h3-8H,9H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyJWZBCNKBSRAXDU-UHFFFAOYSA-N
XLogP3.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100783074
1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100774324
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780168
1-[(4-methylphenyl)methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783111
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779208
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100779219) is 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is Cc1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(C)o2)n1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is JWZBCNKBSRAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS2/c1-10-8-13(25-16-17-6-3-7-18-16)21-14(20-10)22-15(24)19-9-12-5-4-11(2)23-12/h3-8H,9H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 372.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100779219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).