1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide

C10H18ClN6O5PS2 — CID 135540769

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
SMILESCN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.COP(=O)(NC(C)=O)SC
InChIInChI=1S/C6H8ClN5O2S.C4H10NO3PS/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;1-4(6)5-9(7,8-2)10-3/h2H,3H2,1H3,(H2,8,10,11);1-3H3,(H,5,6,7)
InChIKeyUHTSQQUAEJCKAB-UHFFFAOYSA-N
MW432.85 g/mol
LogP1.89
Rot. Bonds6

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide (PubChem CID 135540769) has the molecular formula C10H18ClN6O5PS2 and a molecular weight of 432.85 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
PubChem CID135540769
Molecular FormulaC10H18ClN6O5PS2
Molecular Weight432.85 g/mol
Exact Mass432.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
SMILESCN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.COP(=O)(NC(C)=O)SC
InChIInChI=1S/C6H8ClN5O2S.C4H10NO3PS/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;1-4(6)5-9(7,8-2)10-3/h2H,3H2,1H3,(H2,8,10,11);1-3H3,(H,5,6,7)
InChIKeyUHTSQQUAEJCKAB-UHFFFAOYSA-N
XLogP1.89
TPSA147.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methyl-2-nitroguanidine;urea
CID 137222702
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;2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CID 135862994
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;N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 135465350
1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
CID 142628325
methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
CID 57059830
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
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide (CID 135540769) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide is CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.COP(=O)(NC(C)=O)SC.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide?
The InChIKey is UHTSQQUAEJCKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN5O2S.C4H10NO3PS/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4;1-4(6)5-9(7,8-2)10-3/h2H,3H2,1H3,(H2,8,10,11);1-3H3,(H,5,6,7).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide has a molecular weight of 432.85 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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;N-[methoxy(methylsulfanyl)phosphoryl]acetamide is sourced from PubChem (CID 135540769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).