4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione

C16H22IN3O2S — CID 70643643

IUPAC4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione
SMILESCc1[nH]c(=S)nc(N[C@@H]2CC[C@H]3OC4(CCCCC4)O[C@@H]23)c1I
InChIInChI=1S/C16H22IN3O2S/c1-9-12(17)14(20-15(23)18-9)19-10-5-6-11-13(10)22-16(21-11)7-3-2-4-8-16/h10-11,13H,2-8H2,1H3,(H2,18,19,20,23)/t10-,11-,13+/m1/s1
InChIKeyRKRFTHAECSWWLA-WZRBSPASSA-N
MW447.34 g/mol
LogP4.07
Rot. Bonds2

About 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione

4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione (PubChem CID 70643643) has the molecular formula C16H22IN3O2S and a molecular weight of 447.34 g/mol. Its IUPAC name is 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione
PubChem CID70643643
Molecular FormulaC16H22IN3O2S
Molecular Weight447.34 g/mol
Exact Mass447.05
IUPAC Name4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione
SMILESCc1[nH]c(=S)nc(N[C@@H]2CC[C@H]3OC4(CCCCC4)O[C@@H]23)c1I
InChIInChI=1S/C16H22IN3O2S/c1-9-12(17)14(20-15(23)18-9)19-10-5-6-11-13(10)22-16(21-11)7-3-2-4-8-16/h10-11,13H,2-8H2,1H3,(H2,18,19,20,23)/t10-,11-,13+/m1/s1
InChIKeyRKRFTHAECSWWLA-WZRBSPASSA-N
XLogP4.07
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione (CID 70643643) is 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione is Cc1[nH]c(=S)nc(N[C@@H]2CC[C@H]3OC4(CCCCC4)O[C@@H]23)c1I.
What is the InChIKey of 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is RKRFTHAECSWWLA-WZRBSPASSA-N. The full InChI is InChI=1S/C16H22IN3O2S/c1-9-12(17)14(20-15(23)18-9)19-10-5-6-11-13(10)22-16(21-11)7-3-2-4-8-16/h10-11,13H,2-8H2,1H3,(H2,18,19,20,23)/t10-,11-,13+/m1/s1.
What are the key properties of 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione?
4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 447.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 70643643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).