1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea

C7H12ClN7O3S — CID 137222702

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
SMILESCN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.NC(N)=O
InChIInChI=1S/C6H8ClN5O2S.CH4N2O/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;2-1(3)4/h2H,3H2,1H3,(H2,8,10,11);(H4,2,3,4)
InChIKeyVAIIYAXKEVZNFX-UHFFFAOYSA-N
MW309.74 g/mol
LogP-0.32
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea (PubChem CID 137222702) has the molecular formula C7H12ClN7O3S and a molecular weight of 309.74 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
PubChem CID137222702
Molecular FormulaC7H12ClN7O3S
Molecular Weight309.74 g/mol
Exact Mass309.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
SMILESCN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.NC(N)=O
InChIInChI=1S/C6H8ClN5O2S.CH4N2O/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;2-1(3)4/h2H,3H2,1H3,(H2,8,10,11);(H4,2,3,4)
InChIKeyVAIIYAXKEVZNFX-UHFFFAOYSA-N
XLogP-0.32
TPSA161.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 172983341
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CID 135540769
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;2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CID 135862994
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;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 135900244
[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
CID 172986850
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 135465350
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
CID 174271105
(E)-1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N'-methyl-2-nitroethene-1,1-diamine
CID 141309830
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea (CID 137222702) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea is CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.NC(N)=O.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea?
The InChIKey is VAIIYAXKEVZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN5O2S.CH4N2O/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;2-1(3)4/h2H,3H2,1H3,(H2,8,10,11);(H4,2,3,4).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea has a molecular weight of 309.74 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 5 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;urea is sourced from PubChem (CID 137222702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).