1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

C20H24ClN5O2S — CID 100791970

IUPAC1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
SMILESS=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H24ClN5O2S/c21-17-12-18(26-7-3-1-2-4-8-26)24-19(23-17)25-20(29)22-13-14-5-6-15-16(11-14)28-10-9-27-15/h5-6,11-12H,1-4,7-10,13H2,(H2,22,23,24,25,29)
InChIKeyZZIIMWYYEKOAGU-UHFFFAOYSA-N
MW433.97 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (PubChem CID 100791970) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
PubChem CID100791970
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
SMILESS=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H24ClN5O2S/c21-17-12-18(26-7-3-1-2-4-8-26)24-19(23-17)25-20(29)22-13-14-5-6-15-16(11-14)28-10-9-27-15/h5-6,11-12H,1-4,7-10,13H2,(H2,22,23,24,25,29)
InChIKeyZZIIMWYYEKOAGU-UHFFFAOYSA-N
XLogP3.77
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.77
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-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791959
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791855
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791723
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791677
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791778
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791563
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (CID 100791970) is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The InChIKey is ZZIIMWYYEKOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c21-17-12-18(26-7-3-1-2-4-8-26)24-19(23-17)25-20(29)22-13-14-5-6-15-16(11-14)28-10-9-27-15/h5-6,11-12H,1-4,7-10,13H2,(H2,22,23,24,25,29).
What are the key properties of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea has a molecular weight of 433.97 g/mol, XLogP of 3.77, 4 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-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is sourced from PubChem (CID 100791970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).