6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione

C14H23N3S — CID 82457553

IUPAC6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-14(2,3)17-11-9-12(18)16-13(15-11)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyAXXMQPRHXJPEQS-UHFFFAOYSA-N
MW265.43 g/mol
LogP4.40
Rot. Bonds2

About 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione

6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione (PubChem CID 82457553) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
PubChem CID82457553
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-14(2,3)17-11-9-12(18)16-13(15-11)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyAXXMQPRHXJPEQS-UHFFFAOYSA-N
XLogP4.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione (CID 82457553) is 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione is CC(C)(C)Nc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The InChIKey is AXXMQPRHXJPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-14(2,3)17-11-9-12(18)16-13(15-11)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione has a molecular weight of 265.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).