2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate

C11H12N3O3S- — CID 7659258

IUPAC2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
SMILESC/C(COc1ccccc1C(=O)[O-])=N/NC(N)=S
InChIInChI=1S/C11H13N3O3S/c1-7(13-14-11(12)18)6-17-9-5-3-2-4-8(9)10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,18)/p-1/b13-7-
InChIKeyKUUHROWHFCYKRJ-QPEQYQDCSA-M
MW266.30 g/mol
LogP-0.36
Rot. Bonds5

About 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate

2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate (PubChem CID 7659258) has the molecular formula C11H12N3O3S- and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
PubChem CID7659258
Molecular FormulaC11H12N3O3S-
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
SMILESC/C(COc1ccccc1C(=O)[O-])=N/NC(N)=S
InChIInChI=1S/C11H13N3O3S/c1-7(13-14-11(12)18)6-17-9-5-3-2-4-8(9)10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,18)/p-1/b13-7-
InChIKeyKUUHROWHFCYKRJ-QPEQYQDCSA-M
XLogP-0.36
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(E)-1-(2-hydroxyphenoxy)propan-2-ylideneamino]thiourea
CID 7346890
2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
CID 6294513
2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate
CID 6901056
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
2-[2-(methylamino)-2-oxoethoxy]benzamide
CID 2578374
2-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethoxy]benzamide
CID 7642098
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
CID 3368149
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
calcium;2-acetyloxybenzoate;urea
CID 23618458
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzamide
CID 43218560

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate?
The IUPAC name of 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate (CID 7659258) is 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate.
What is the SMILES notation for 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate?
The canonical SMILES for 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate is C/C(COc1ccccc1C(=O)[O-])=N/NC(N)=S.
What is the InChIKey of 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate?
The InChIKey is KUUHROWHFCYKRJ-QPEQYQDCSA-M. The full InChI is InChI=1S/C11H13N3O3S/c1-7(13-14-11(12)18)6-17-9-5-3-2-4-8(9)10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,18)/p-1/b13-7-.
What are the key properties of 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate?
2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate has a molecular weight of 266.30 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate is sourced from PubChem (CID 7659258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).