methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate

C11H14N2O4S — CID 87258760

IUPACmethyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate
SMILESCOCOc1c(NC(N)=S)cccc1C(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-15-6-17-9-7(10(14)16-2)4-3-5-8(9)13-11(12)18/h3-5H,6H2,1-2H3,(H3,12,13,18)
InChIKeyBJXKMKJLKFJRDK-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.11
Rot. Bonds5

About methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate

methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate (PubChem CID 87258760) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate
PubChem CID87258760
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate
SMILESCOCOc1c(NC(N)=S)cccc1C(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-15-6-17-9-7(10(14)16-2)4-3-5-8(9)13-11(12)18/h3-5H,6H2,1-2H3,(H3,12,13,18)
InChIKeyBJXKMKJLKFJRDK-UHFFFAOYSA-N
XLogP1.11
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate
CID 102287403
(2-propanoylphenyl)thiourea
CID 169357022
(2-ethoxy-3-fluorophenyl)thiourea
CID 169358055
3-[(3-chloro-2-pyridinyl)amino]-2-(methoxymethoxy)benzoic acid
CID 67072116
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
CID 30032355
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
quinolin-5-ylthiourea
CID 1471601
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151

Frequently Asked Questions

What is the IUPAC name of methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate?
The IUPAC name of methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate (CID 87258760) is methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate.
What is the SMILES notation for methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate?
The canonical SMILES for methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate is COCOc1c(NC(N)=S)cccc1C(=O)OC.
What is the InChIKey of methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate?
The InChIKey is BJXKMKJLKFJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-15-6-17-9-7(10(14)16-2)4-3-5-8(9)13-11(12)18/h3-5H,6H2,1-2H3,(H3,12,13,18).
What are the key properties of methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate?
methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate has a molecular weight of 270.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carbamothioylamino)-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 87258760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).