5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione

C7H13N3S — CID 2799393

IUPAC5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CC2CC2)CN1
InChIInChI=1S/C7H13N3S/c11-7-8-4-10(5-9-7)3-6-1-2-6/h6H,1-5H2,(H2,8,9,11)
InChIKeyBCLDIWSLILNEOB-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.09
Rot. Bonds2

About 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione

5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 2799393) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione
PubChem CID2799393
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CC2CC2)CN1
InChIInChI=1S/C7H13N3S/c11-7-8-4-10(5-9-7)3-6-1-2-6/h6H,1-5H2,(H2,8,9,11)
InChIKeyBCLDIWSLILNEOB-UHFFFAOYSA-N
XLogP0.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione (CID 2799393) is 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(CC2CC2)CN1.
What is the InChIKey of 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is BCLDIWSLILNEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c11-7-8-4-10(5-9-7)3-6-1-2-6/h6H,1-5H2,(H2,8,9,11).
What are the key properties of 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione?
5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 171.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2799393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).