methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate

C8H10ClN5O4S — CID 19786878

IUPACmethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
SMILESC/N=C(\N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC
InChIInChI=1S/C8H10ClN5O4S/c1-10-7(12-14(16)17)13(8(15)18-2)4-5-3-11-6(9)19-5/h3H,4H2,1-2H3,(H,10,12)
InChIKeyAVVWWPJQLHPPOF-UHFFFAOYSA-N
MW307.72 g/mol
LogP1.13
Rot. Bonds3

About methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate

methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (PubChem CID 19786878) has the molecular formula C8H10ClN5O4S and a molecular weight of 307.72 g/mol. Its IUPAC name is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.

Molecular Properties

Compound Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
PubChem CID19786878
Molecular FormulaC8H10ClN5O4S
Molecular Weight307.72 g/mol
Exact Mass307.01
IUPAC Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
SMILESC/N=C(\N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC
InChIInChI=1S/C8H10ClN5O4S/c1-10-7(12-14(16)17)13(8(15)18-2)4-5-3-11-6(9)19-5/h3H,4H2,1-2H3,(H,10,12)
InChIKeyAVVWWPJQLHPPOF-UHFFFAOYSA-N
XLogP1.13
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 51.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(2-Chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine
CID 213027
Imidaclothiz
CID 184601
[[(2-Chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium
CID 44629619
Desmethylthiamethoxam
CID 9903739
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(trideuteriomethyl)guanidine
CID 137067467
(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 9840128
Guanidine, N'-[(2-chloro-5-thiazolyl)methyl]-N,N-dimethyl-N''-nitro-
CID 9903378
N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]nitramide
CID 13920987
N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide
CID 14858468
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine
CID 15171103
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide
CID 15171104
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1,2-dimethyl-3-nitroguanidine
CID 15171105

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (CID 19786878) is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.
What is the SMILES notation for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The canonical SMILES for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate is C/N=C(\N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The InChIKey is AVVWWPJQLHPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O4S/c1-10-7(12-14(16)17)13(8(15)18-2)4-5-3-11-6(9)19-5/h3H,4H2,1-2H3,(H,10,12).
What are the key properties of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate has a molecular weight of 307.72 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate is sourced from PubChem (CID 19786878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).