propyl N'-(propan-2-ylideneamino)carbamimidothioate

C7H15N3S — CID 6835460

IUPACpropyl N'-(propan-2-ylideneamino)carbamimidothioate
SMILESCCCS/C(N)=N/N=C(C)C
InChIInChI=1S/C7H15N3S/c1-4-5-11-7(8)10-9-6(2)3/h4-5H2,1-3H3,(H2,8,10)
InChIKeyLKKIGSWIKGBJSG-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.84
Rot. Bonds3

About propyl N'-(propan-2-ylideneamino)carbamimidothioate

propyl N'-(propan-2-ylideneamino)carbamimidothioate (PubChem CID 6835460) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is propyl N'-(propan-2-ylideneamino)carbamimidothioate.

Molecular Properties

Compound Namepropyl N'-(propan-2-ylideneamino)carbamimidothioate
PubChem CID6835460
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Namepropyl N'-(propan-2-ylideneamino)carbamimidothioate
SMILESCCCS/C(N)=N/N=C(C)C
InChIInChI=1S/C7H15N3S/c1-4-5-11-7(8)10-9-6(2)3/h4-5H2,1-3H3,(H2,8,10)
InChIKeyLKKIGSWIKGBJSG-UHFFFAOYSA-N
XLogP1.84
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl N'-(propan-2-ylideneamino)carbamimidothioate?
The IUPAC name of propyl N'-(propan-2-ylideneamino)carbamimidothioate (CID 6835460) is propyl N'-(propan-2-ylideneamino)carbamimidothioate.
What is the SMILES notation for propyl N'-(propan-2-ylideneamino)carbamimidothioate?
The canonical SMILES for propyl N'-(propan-2-ylideneamino)carbamimidothioate is CCCS/C(N)=N/N=C(C)C.
What is the InChIKey of propyl N'-(propan-2-ylideneamino)carbamimidothioate?
The InChIKey is LKKIGSWIKGBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-4-5-11-7(8)10-9-6(2)3/h4-5H2,1-3H3,(H2,8,10).
What are the key properties of propyl N'-(propan-2-ylideneamino)carbamimidothioate?
propyl N'-(propan-2-ylideneamino)carbamimidothioate has a molecular weight of 173.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-(propan-2-ylideneamino)carbamimidothioate is sourced from PubChem (CID 6835460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).