4-(diaminomethylideneamino)butyl carbamimidothioate

C6H15N5S — CID 3063453

IUPAC4-(diaminomethylideneamino)butyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN=C(N)N
InChIInChI=1S/C6H15N5S/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,9,10)(H4,7,8,11)
InChIKeyKNNHSTUKWZDIQZ-UHFFFAOYSA-N
MW189.29 g/mol
LogP-0.33
Rot. Bonds5

About 4-(diaminomethylideneamino)butyl carbamimidothioate

4-(diaminomethylideneamino)butyl carbamimidothioate (PubChem CID 3063453) has the molecular formula C6H15N5S and a molecular weight of 189.29 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl carbamimidothioate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl carbamimidothioate
PubChem CID3063453
Molecular FormulaC6H15N5S
Molecular Weight189.29 g/mol
Exact Mass189.10
IUPAC Name4-(diaminomethylideneamino)butyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN=C(N)N
InChIInChI=1S/C6H15N5S/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,9,10)(H4,7,8,11)
InChIKeyKNNHSTUKWZDIQZ-UHFFFAOYSA-N
XLogP-0.33
TPSA114.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(diaminomethylideneamino)butyl carbamimidothioate?
The IUPAC name of 4-(diaminomethylideneamino)butyl carbamimidothioate (CID 3063453) is 4-(diaminomethylideneamino)butyl carbamimidothioate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl carbamimidothioate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl carbamimidothioate is [H]/N=C(\N)SCCCCN=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)butyl carbamimidothioate?
The InChIKey is KNNHSTUKWZDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5S/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,9,10)(H4,7,8,11).
What are the key properties of 4-(diaminomethylideneamino)butyl carbamimidothioate?
4-(diaminomethylideneamino)butyl carbamimidothioate has a molecular weight of 189.29 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl carbamimidothioate is sourced from PubChem (CID 3063453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).