2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione

C11H16N2S2 — CID 106476437

IUPAC2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C11H16N2S2/c14-11-6-7-12-10(13-11)8-15-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,12,13,14)
InChIKeySGBDHCQZGCIIRR-UHFFFAOYSA-N
MW240.40 g/mol
LogP3.71
Rot. Bonds3

About 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione

2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476437) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476437
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C11H16N2S2/c14-11-6-7-12-10(13-11)8-15-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,12,13,14)
InChIKeySGBDHCQZGCIIRR-UHFFFAOYSA-N
XLogP3.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476437) is 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione is S=c1ccnc(CSC2CCCCC2)[nH]1.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is SGBDHCQZGCIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c14-11-6-7-12-10(13-11)8-15-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,12,13,14).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 240.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).