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

C10H17N7O3S — CID 13318022

IUPAC2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine
SMILESCN/C(=C\[N+](=O)[O-])NOCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H17N7O3S/c1-13-8(5-17(18)19)16-20-4-2-3-7-6-21-10(14-7)15-9(11)12/h5-6,13,16H,2-4H2,1H3,(H4,11,12,14,15)/b8-5+
InChIKeyUVHNHQRPBZHKQW-VMPITWQZSA-N
MW315.36 g/mol
LogP-0.20
Rot. Bonds9

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

2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 13318022) has the molecular formula C10H17N7O3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine
PubChem CID13318022
Molecular FormulaC10H17N7O3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC Name2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine
SMILESCN/C(=C\[N+](=O)[O-])NOCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H17N7O3S/c1-13-8(5-17(18)19)16-20-4-2-3-7-6-21-10(14-7)15-9(11)12/h5-6,13,16H,2-4H2,1H3,(H4,11,12,14,15)/b8-5+
InChIKeyUVHNHQRPBZHKQW-VMPITWQZSA-N
XLogP-0.20
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 45265330
2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-nitroguanidine
CID 23330865
2-[4-[4-[[[(E)-2-nitroethenyl]amino]methylamino]butyl]-1,3-thiazol-2-yl]guanidine
CID 88798232
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride
CID 88710919
2-[4-(6-aminohexyl)-1,3-thiazol-2-yl]guanidine
CID 23330855
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
2-[4-[2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl]ethyl]-1,3-thiazol-2-yl]guanidine
CID 88774671
2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
CID 161001500
2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine
CID 173393996

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine (CID 13318022) is 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine is CN/C(=C\[N+](=O)[O-])NOCCCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is UVHNHQRPBZHKQW-VMPITWQZSA-N. The full InChI is InChI=1S/C10H17N7O3S/c1-13-8(5-17(18)19)16-20-4-2-3-7-6-21-10(14-7)15-9(11)12/h5-6,13,16H,2-4H2,1H3,(H4,11,12,14,15)/b8-5+.
What are the key properties of 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 315.36 g/mol, XLogP of -0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 13318022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).