6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione

C11H18N2S2 — CID 106475534

IUPAC6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2S2/c1-4-5-15-7-10-12-9(8(2)3)6-11(14)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,14)
InChIKeyUQSRBTSHLUEVFA-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.91
Rot. Bonds5

About 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione

6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475534) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475534
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2S2/c1-4-5-15-7-10-12-9(8(2)3)6-11(14)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,14)
InChIKeyUQSRBTSHLUEVFA-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
6-propyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475254
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475274

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106475534) is 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is CCCSCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is UQSRBTSHLUEVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-4-5-15-7-10-12-9(8(2)3)6-11(14)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,14).
What are the key properties of 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 242.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).