2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate

C11H12N3O4S- — CID 6901056

IUPAC2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate
SMILESC/C(=N/NC(N)=S)Oc1ccccc1OCC(=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-7(13-14-11(12)19)18-9-5-3-2-4-8(9)17-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19)/p-1/b13-7-
InChIKeyRLCDMWXGECSOIQ-QPEQYQDCSA-M
MW282.30 g/mol
LogP-0.64
Rot. Bonds5

About 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate

2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate (PubChem CID 6901056) has the molecular formula C11H12N3O4S- and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate
PubChem CID6901056
Molecular FormulaC11H12N3O4S-
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate
SMILESC/C(=N/NC(N)=S)Oc1ccccc1OCC(=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-7(13-14-11(12)19)18-9-5-3-2-4-8(9)17-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19)/p-1/b13-7-
InChIKeyRLCDMWXGECSOIQ-QPEQYQDCSA-M
XLogP-0.64
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
CID 7659258
[(E)-1-(2-hydroxyphenoxy)propan-2-ylideneamino]thiourea
CID 7346890
2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
CID 6294513
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
ethylbenzene;(propan-2-ylideneamino)thiourea
CID 174477199
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
CID 9071429
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
CID 7933533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate (CID 6901056) is 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate is C/C(=N/NC(N)=S)Oc1ccccc1OCC(=O)[O-].
What is the InChIKey of 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate?
The InChIKey is RLCDMWXGECSOIQ-QPEQYQDCSA-M. The full InChI is InChI=1S/C11H13N3O4S/c1-7(13-14-11(12)19)18-9-5-3-2-4-8(9)17-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19)/p-1/b13-7-.
What are the key properties of 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate?
2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate has a molecular weight of 282.30 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate is sourced from PubChem (CID 6901056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).