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

C18H23N7S2 — CID 100790532

IUPAC1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1)NC1CC1
InChIInChI=1S/C18H23N7S2/c26-17(21-13-6-7-13)24-16-22-14(25-10-3-1-2-4-11-25)12-15(23-16)27-18-19-8-5-9-20-18/h5,8-9,12-13H,1-4,6-7,10-11H2,(H2,21,22,23,24,26)
InChIKeyFBUPKKIXBYYOCL-UHFFFAOYSA-N
MW401.57 g/mol
LogP3.25
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea (PubChem CID 100790532) has the molecular formula C18H23N7S2 and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
PubChem CID100790532
Molecular FormulaC18H23N7S2
Molecular Weight401.57 g/mol
Exact Mass401.15
IUPAC Name1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1)NC1CC1
InChIInChI=1S/C18H23N7S2/c26-17(21-13-6-7-13)24-16-22-14(25-10-3-1-2-4-11-25)12-15(23-16)27-18-19-8-5-9-20-18/h5,8-9,12-13H,1-4,6-7,10-11H2,(H2,21,22,23,24,26)
InChIKeyFBUPKKIXBYYOCL-UHFFFAOYSA-N
XLogP3.25
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 53.25
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-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791072
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775436
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
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-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea (CID 100790532) is 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea is S=C(Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1)NC1CC1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea?
The InChIKey is FBUPKKIXBYYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7S2/c26-17(21-13-6-7-13)24-16-22-14(25-10-3-1-2-4-11-25)12-15(23-16)27-18-19-8-5-9-20-18/h5,8-9,12-13H,1-4,6-7,10-11H2,(H2,21,22,23,24,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea?
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea has a molecular weight of 401.57 g/mol, XLogP of 3.25, 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-cyclopropylthiourea is sourced from PubChem (CID 100790532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).