1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

C13H22ClN9O5S — CID 172983341

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
SMILESCN/C(=N\[N+](=O)[O-])NCC1CCOC1.CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C7H14N4O3.C6H8ClN5O2S/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h6H,2-5H2,1H3,(H2,8,9,10);2H,3H2,1H3,(H2,8,10,11)
InChIKeyVHSIRPHBURJTQF-UHFFFAOYSA-N
MW451.90 g/mol
LogP0.03
Rot. Bonds6

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 172983341) has the molecular formula C13H22ClN9O5S and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
PubChem CID172983341
Molecular FormulaC13H22ClN9O5S
Molecular Weight451.90 g/mol
Exact Mass451.12
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
SMILESCN/C(=N\[N+](=O)[O-])NCC1CCOC1.CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C7H14N4O3.C6H8ClN5O2S/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h6H,2-5H2,1H3,(H2,8,9,10);2H,3H2,1H3,(H2,8,10,11)
InChIKeyVHSIRPHBURJTQF-UHFFFAOYSA-N
XLogP0.03
TPSA181.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 173029281
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 136659602
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CID 135540769
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
CID 142628325
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 135900244
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CID 135862994
1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine
CID 135532667
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
CID 174271105
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (CID 172983341) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is CN/C(=N\[N+](=O)[O-])NCC1CCOC1.CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is VHSIRPHBURJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O3.C6H8ClN5O2S/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h6H,2-5H2,1H3,(H2,8,9,10);2H,3H2,1H3,(H2,8,10,11).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 451.90 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 172983341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).