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

C7H10ClN3S — CID 167491237

IUPAC6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
SMILESCC(C)Nc1cc(Cl)[nH]c(=S)n1
InChIInChI=1S/C7H10ClN3S/c1-4(2)9-6-3-5(8)10-7(12)11-6/h3-4H,1-2H3,(H2,9,10,11,12)
InChIKeyHXEBLMUUPTVONX-UHFFFAOYSA-N
MW203.70 g/mol
LogP2.61
Rot. Bonds2

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

6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione (PubChem CID 167491237) has the molecular formula C7H10ClN3S and a molecular weight of 203.70 g/mol. Its IUPAC name is 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
PubChem CID167491237
Molecular FormulaC7H10ClN3S
Molecular Weight203.70 g/mol
Exact Mass203.03
IUPAC Name6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
SMILESCC(C)Nc1cc(Cl)[nH]c(=S)n1
InChIInChI=1S/C7H10ClN3S/c1-4(2)9-6-3-5(8)10-7(12)11-6/h3-4H,1-2H3,(H2,9,10,11,12)
InChIKeyHXEBLMUUPTVONX-UHFFFAOYSA-N
XLogP2.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.70
LogP ≤ 52.61
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-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione?
The IUPAC name of 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione (CID 167491237) is 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione is CC(C)Nc1cc(Cl)[nH]c(=S)n1.
What is the InChIKey of 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione?
The InChIKey is HXEBLMUUPTVONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3S/c1-4(2)9-6-3-5(8)10-7(12)11-6/h3-4H,1-2H3,(H2,9,10,11,12).
What are the key properties of 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione?
6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione has a molecular weight of 203.70 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(propan-2-ylamino)-1H-pyrimidine-2-thione is sourced from PubChem (CID 167491237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).