6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione

C10H17N3S — CID 82457323

IUPAC6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NC(C)C)[nH]1
InChIInChI=1S/C10H17N3S/c1-4-5-8-12-9(11-7(2)3)6-10(14)13-8/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyYSAHVLAENYOWQZ-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.91
Rot. Bonds4

About 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione

6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione (PubChem CID 82457323) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione
PubChem CID82457323
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NC(C)C)[nH]1
InChIInChI=1S/C10H17N3S/c1-4-5-8-12-9(11-7(2)3)6-10(14)13-8/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyYSAHVLAENYOWQZ-UHFFFAOYSA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.91
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-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione (CID 82457323) is 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(NC(C)C)[nH]1.
What is the InChIKey of 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is YSAHVLAENYOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-4-5-8-12-9(11-7(2)3)6-10(14)13-8/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione?
6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 211.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).