2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione

C14H23N3OS — CID 82457559

IUPAC2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCCC(CO)Nc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H23N3OS/c1-2-11(9-18)15-12-8-13(19)17-14(16-12)10-6-4-3-5-7-10/h8,10-11,18H,2-7,9H2,1H3,(H2,15,16,17,19)
InChIKeyZBWLYGINVKVZMI-UHFFFAOYSA-N
MW281.43 g/mol
LogP3.37
Rot. Bonds5

About 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione (PubChem CID 82457559) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione
PubChem CID82457559
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCCC(CO)Nc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H23N3OS/c1-2-11(9-18)15-12-8-13(19)17-14(16-12)10-6-4-3-5-7-10/h8,10-11,18H,2-7,9H2,1H3,(H2,15,16,17,19)
InChIKeyZBWLYGINVKVZMI-UHFFFAOYSA-N
XLogP3.37
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione (CID 82457559) is 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione is CCC(CO)Nc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is ZBWLYGINVKVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-11(9-18)15-12-8-13(19)17-14(16-12)10-6-4-3-5-7-10/h8,10-11,18H,2-7,9H2,1H3,(H2,15,16,17,19).
What are the key properties of 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 281.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(1-hydroxybutan-2-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).