1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

C20H23N7OS2 — CID 100778690

IUPAC1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C20H23N7OS2/c1-14-5-2-9-27(13-14)16-11-17(30-20-21-7-4-8-22-20)25-18(24-16)26-19(29)23-12-15-6-3-10-28-15/h3-4,6-8,10-11,14H,2,5,9,12-13H2,1H3,(H2,23,24,25,26,29)/t14-/m0/s1
InChIKeyCSVUINHZNGFJHL-AWEZNQCLSA-N
MW441.59 g/mol
LogP3.73
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (PubChem CID 100778690) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
PubChem CID100778690
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Name1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C20H23N7OS2/c1-14-5-2-9-27(13-14)16-11-17(30-20-21-7-4-8-22-20)25-18(24-16)26-19(29)23-12-15-6-3-10-28-15/h3-4,6-8,10-11,14H,2,5,9,12-13H2,1H3,(H2,23,24,25,26,29)/t14-/m0/s1
InChIKeyCSVUINHZNGFJHL-AWEZNQCLSA-N
XLogP3.73
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 133254604
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674
1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133254583
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
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-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (CID 100778690) is 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccco3)n2)C1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The InChIKey is CSVUINHZNGFJHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N7OS2/c1-14-5-2-9-27(13-14)16-11-17(30-20-21-7-4-8-22-20)25-18(24-16)26-19(29)23-12-15-6-3-10-28-15/h3-4,6-8,10-11,14H,2,5,9,12-13H2,1H3,(H2,23,24,25,26,29)/t14-/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea has a molecular weight of 441.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100778690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).