2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine

C9H16N8O2S — CID 23330865

IUPAC2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine
SMILESNC(N)=Nc1nc(CCCC/N=C(\N)N[N+](=O)[O-])cs1
InChIInChI=1S/C9H16N8O2S/c10-7(11)15-9-14-6(5-20-9)3-1-2-4-13-8(12)16-17(18)19/h5H,1-4H2,(H3,12,13,16)(H4,10,11,14,15)
InChIKeyHKTIMFCVQVQNQN-UHFFFAOYSA-N
MW300.35 g/mol
LogP-0.53
Rot. Bonds7

About 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine

2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine (PubChem CID 23330865) has the molecular formula C9H16N8O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine
PubChem CID23330865
Molecular FormulaC9H16N8O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine
SMILESNC(N)=Nc1nc(CCCC/N=C(\N)N[N+](=O)[O-])cs1
InChIInChI=1S/C9H16N8O2S/c10-7(11)15-9-14-6(5-20-9)3-1-2-4-13-8(12)16-17(18)19/h5H,1-4H2,(H3,12,13,16)(H4,10,11,14,15)
InChIKeyHKTIMFCVQVQNQN-UHFFFAOYSA-N
XLogP-0.53
TPSA170.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine?
The IUPAC name of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine (CID 23330865) is 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine.
What is the SMILES notation for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine?
The canonical SMILES for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine is NC(N)=Nc1nc(CCCC/N=C(\N)N[N+](=O)[O-])cs1.
What is the InChIKey of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine?
The InChIKey is HKTIMFCVQVQNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N8O2S/c10-7(11)15-9-14-6(5-20-9)3-1-2-4-13-8(12)16-17(18)19/h5H,1-4H2,(H3,12,13,16)(H4,10,11,14,15).
What are the key properties of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine?
2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine has a molecular weight of 300.35 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine is sourced from PubChem (CID 23330865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).