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

C20H23N7OS2 — CID 100778768

IUPAC1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H23N7OS2/c29-19(23-14-15-7-5-12-28-15)26-18-24-16(27-10-3-1-2-4-11-27)13-17(25-18)30-20-21-8-6-9-22-20/h5-9,12-13H,1-4,10-11,14H2,(H2,23,24,25,26,29)
InChIKeyWUQCURQYEJTWQH-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.88
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 100778768) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID100778768
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H23N7OS2/c29-19(23-14-15-7-5-12-28-15)26-18-24-16(27-10-3-1-2-4-11-27)13-17(25-18)30-20-21-8-6-9-22-20/h5-9,12-13H,1-4,10-11,14H2,(H2,23,24,25,26,29)
InChIKeyWUQCURQYEJTWQH-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775436
1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100778592
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (CID 100778768) is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is WUQCURQYEJTWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS2/c29-19(23-14-15-7-5-12-28-15)26-18-24-16(27-10-3-1-2-4-11-27)13-17(25-18)30-20-21-8-6-9-22-20/h5-9,12-13H,1-4,10-11,14H2,(H2,23,24,25,26,29).
What are the key properties of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 441.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 100778768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).