2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine

C11H19N7O2S — CID 88798232

IUPAC2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCNCN/C=C/[N+](=O)[O-])cs1
InChIInChI=1S/C11H19N7O2S/c12-10(13)17-11-16-9(7-21-11)3-1-2-4-14-8-15-5-6-18(19)20/h5-7,14-15H,1-4,8H2,(H4,12,13,16,17)/b6-5+
InChIKeyYOJCWVCRDPQAQK-AATRIKPKSA-N
MW313.39 g/mol
LogP0.26
Rot. Bonds10

About 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine

2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 88798232) has the molecular formula C11H19N7O2S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine
PubChem CID88798232
Molecular FormulaC11H19N7O2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCNCN/C=C/[N+](=O)[O-])cs1
InChIInChI=1S/C11H19N7O2S/c12-10(13)17-11-16-9(7-21-11)3-1-2-4-14-8-15-5-6-18(19)20/h5-7,14-15H,1-4,8H2,(H4,12,13,16,17)/b6-5+
InChIKeyYOJCWVCRDPQAQK-AATRIKPKSA-N
XLogP0.26
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine (CID 88798232) is 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CCCCNCN/C=C/[N+](=O)[O-])cs1.
What is the InChIKey of 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is YOJCWVCRDPQAQK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19N7O2S/c12-10(13)17-11-16-9(7-21-11)3-1-2-4-14-8-15-5-6-18(19)20/h5-7,14-15H,1-4,8H2,(H4,12,13,16,17)/b6-5+.
What are the key properties of 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 313.39 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 88798232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).