1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C24H28N8S2 — CID 100783839

IUPAC1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1
InChIInChI=1S/C24H28N8S2/c33-23(27-17-18-6-8-19(9-7-18)31-12-1-2-13-31)30-22-28-20(32-14-3-4-15-32)16-21(29-22)34-24-25-10-5-11-26-24/h5-11,16H,1-4,12-15,17H2,(H2,27,28,29,30,33)
InChIKeyHHIZPQOWNFBQMR-UHFFFAOYSA-N
MW492.68 g/mol
LogP4.10
Rot. Bonds7

About 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100783839) has the molecular formula C24H28N8S2 and a molecular weight of 492.68 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100783839
Molecular FormulaC24H28N8S2
Molecular Weight492.68 g/mol
Exact Mass492.19
IUPAC Name1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1
InChIInChI=1S/C24H28N8S2/c33-23(27-17-18-6-8-19(9-7-18)31-12-1-2-13-31)30-22-28-20(32-14-3-4-15-32)16-21(29-22)34-24-25-10-5-11-26-24/h5-11,16H,1-4,12-15,17H2,(H2,27,28,29,30,33)
InChIKeyHHIZPQOWNFBQMR-UHFFFAOYSA-N
XLogP4.10
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
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-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775436
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100783839) is 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is S=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is HHIZPQOWNFBQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8S2/c33-23(27-17-18-6-8-19(9-7-18)31-12-1-2-13-31)30-22-28-20(32-14-3-4-15-32)16-21(29-22)34-24-25-10-5-11-26-24/h5-11,16H,1-4,12-15,17H2,(H2,27,28,29,30,33).
What are the key properties of 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 492.68 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100783839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).