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

C24H28N6OS — CID 100778758

IUPAC1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C24H28N6OS/c32-24(25-15-20-10-7-13-31-20)28-23-26-21(29-11-5-1-2-6-12-29)14-22(27-23)30-16-18-8-3-4-9-19(18)17-30/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,25,26,27,28,32)
InChIKeyMEZYOQMVVZAEFF-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.46
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 100778758) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID100778758
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C24H28N6OS/c32-24(25-15-20-10-7-13-31-20)28-23-26-21(29-11-5-1-2-6-12-29)14-22(27-23)30-16-18-8-3-4-9-19(18)17-30/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,25,26,27,28,32)
InChIKeyMEZYOQMVVZAEFF-UHFFFAOYSA-N
XLogP4.46
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.46
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-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778736
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
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-(furan-2-ylmethyl)thiourea
CID 100778768
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775752
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133254583
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (CID 100778758) is 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is MEZYOQMVVZAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c32-24(25-15-20-10-7-13-31-20)28-23-26-21(29-11-5-1-2-6-12-29)14-22(27-23)30-16-18-8-3-4-9-19(18)17-30/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,25,26,27,28,32).
What are the key properties of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 448.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 100778758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).