1-cyanopropyl N-(diaminomethylidene)carbamimidothioate

C6H11N5S — CID 83082435

IUPAC1-cyanopropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C#N)CC
InChIInChI=1S/C6H11N5S/c1-2-4(3-7)12-6(10)11-5(8)9/h4H,2H2,1H3,(H5,8,9,10,11)
InChIKeyAUHYGZYDABMZLC-UHFFFAOYSA-N
MW185.26 g/mol
LogP0.23
Rot. Bonds2

About 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate

1-cyanopropyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082435) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name1-cyanopropyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082435
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name1-cyanopropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C#N)CC
InChIInChI=1S/C6H11N5S/c1-2-4(3-7)12-6(10)11-5(8)9/h4H,2H2,1H3,(H5,8,9,10,11)
InChIKeyAUHYGZYDABMZLC-UHFFFAOYSA-N
XLogP0.23
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate (CID 83082435) is 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C#N)CC.
What is the InChIKey of 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AUHYGZYDABMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-2-4(3-7)12-6(10)11-5(8)9/h4H,2H2,1H3,(H5,8,9,10,11).
What are the key properties of 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate?
1-cyanopropyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 185.26 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).