2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione

C10H16N2S — CID 94077025

IUPAC2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C10H16N2S/c1-4-5-8-6-9(13)12-10(11-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyMHIXLWLVHRWNKJ-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.22
Rot. Bonds3

About 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione

2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 94077025) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
PubChem CID94077025
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C10H16N2S/c1-4-5-8-6-9(13)12-10(11-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyMHIXLWLVHRWNKJ-UHFFFAOYSA-N
XLogP3.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropyl-6-methylpyrimidine-4-thiol
CID 7131471
2,4-Dimethyl-5-allyl-6-mercaptopyrimidine
CID 12860325
6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione (CID 94077025) is 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is MHIXLWLVHRWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-4-5-8-6-9(13)12-10(11-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 196.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94077025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).