1-propyl-1,3,5-triazinane-2-thione

C6H13N3S — CID 175201978

IUPAC1-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNCNC1=S
InChIInChI=1S/C6H13N3S/c1-2-3-9-5-7-4-8-6(9)10/h7H,2-5H2,1H3,(H,8,10)
InChIKeyPNXUAMDGOBXTDF-UHFFFAOYSA-N
MW159.26 g/mol
LogP0.09
Rot. Bonds2

About 1-propyl-1,3,5-triazinane-2-thione

1-propyl-1,3,5-triazinane-2-thione (PubChem CID 175201978) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 1-propyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-propyl-1,3,5-triazinane-2-thione
PubChem CID175201978
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name1-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNCNC1=S
InChIInChI=1S/C6H13N3S/c1-2-3-9-5-7-4-8-6(9)10/h7H,2-5H2,1H3,(H,8,10)
InChIKeyPNXUAMDGOBXTDF-UHFFFAOYSA-N
XLogP0.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
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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Related Compounds

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CID 2723785
2(1H)-Pyrimidinethione, tetrahydro-1-methyl-
CID 3034347
1,3,5-Triazine-2(1H)-thione, 5-butyltetrahydro-
CID 3034134
1-Butyltetrahydro-2(1H)-pyrimidinethione
CID 3000716
1-Methyl-3-propyl-2-thiourea
CID 3690223
5-Tert-butyl-1,3,5-triazinane-2-thione
CID 2806856
N,4-dimethylpiperazine-1-carbothioamide
CID 859055
5-[3-(Dimethylamino)propyl]-1,3,5-triazinane-2-thione
CID 741677
5,5-Dimethyl-1,4,5,6-tetrahydro-pyrimidine-2-thiol
CID 3866487
5-Propyl-1,3,5-triazinane-2-thione
CID 929834
1-Piperidinecarbothioamide, N-methyl-
CID 698350
5-Hexyl-1,3,5-triazinane-2-thione
CID 1715589

Frequently Asked Questions

What is the IUPAC name of 1-propyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-propyl-1,3,5-triazinane-2-thione (CID 175201978) is 1-propyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-propyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-propyl-1,3,5-triazinane-2-thione is CCCN1CNCNC1=S.
What is the InChIKey of 1-propyl-1,3,5-triazinane-2-thione?
The InChIKey is PNXUAMDGOBXTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-2-3-9-5-7-4-8-6(9)10/h7H,2-5H2,1H3,(H,8,10).
What are the key properties of 1-propyl-1,3,5-triazinane-2-thione?
1-propyl-1,3,5-triazinane-2-thione has a molecular weight of 159.26 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 1-propyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 175201978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).