1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea

C18H25N7S2 — CID 100775436

IUPAC1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1
InChIInChI=1S/C18H25N7S2/c1-13(2)21-17(26)24-16-22-14(25-10-5-3-4-6-11-25)12-15(23-16)27-18-19-8-7-9-20-18/h7-9,12-13H,3-6,10-11H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyJGFYPKXGOQYZTP-UHFFFAOYSA-N
MW403.58 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea

1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 100775436) has the molecular formula C18H25N7S2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID100775436
Molecular FormulaC18H25N7S2
Molecular Weight403.58 g/mol
Exact Mass403.16
IUPAC Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1
InChIInChI=1S/C18H25N7S2/c1-13(2)21-17(26)24-16-22-14(25-10-5-3-4-6-11-25)12-15(23-16)27-18-19-8-7-9-20-18/h7-9,12-13H,3-6,10-11H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyJGFYPKXGOQYZTP-UHFFFAOYSA-N
XLogP3.49
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775606
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
1-(4-methoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775059
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea (CID 100775436) is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is JGFYPKXGOQYZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7S2/c1-13(2)21-17(26)24-16-22-14(25-10-5-3-4-6-11-25)12-15(23-16)27-18-19-8-7-9-20-18/h7-9,12-13H,3-6,10-11H2,1-2H3,(H2,21,22,23,24,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 403.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 100775436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).