methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate

C11H13N3O3S — CID 134892189

IUPACmethyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
SMILESCOc1ccc(C(=O)N/C(=N\C(N)=O)SC)cc1
InChIInChI=1S/C11H13N3O3S/c1-17-8-5-3-7(4-6-8)9(15)13-11(18-2)14-10(12)16/h3-6H,1-2H3,(H3,12,13,14,15,16)
InChIKeyAPPBDNBVQAFURF-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.22
Rot. Bonds2

About methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate

methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate (PubChem CID 134892189) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
PubChem CID134892189
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
SMILESCOc1ccc(C(=O)N/C(=N\C(N)=O)SC)cc1
InChIInChI=1S/C11H13N3O3S/c1-17-8-5-3-7(4-6-8)9(15)13-11(18-2)14-10(12)16/h3-6H,1-2H3,(H3,12,13,14,15,16)
InChIKeyAPPBDNBVQAFURF-UHFFFAOYSA-N
XLogP1.22
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-carbamothioyl-4-methoxybenzamide
CID 14007083
S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate
CID 585400
methyl N-(4-methoxybenzoyl)carbamate
CID 10420604
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135591078
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135474620
N-[bis(methylsulfanyl)methylidene]-4-methoxybenzamide
CID 12571173
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
4-hydrazinyl-N-(4-methoxyphenyl)benzamide
CID 62237684
2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride
CID 54305473

Frequently Asked Questions

What is the IUPAC name of methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate?
The IUPAC name of methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate (CID 134892189) is methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate?
The canonical SMILES for methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate is COc1ccc(C(=O)N/C(=N\C(N)=O)SC)cc1.
What is the InChIKey of methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate?
The InChIKey is APPBDNBVQAFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-17-8-5-3-7(4-6-8)9(15)13-11(18-2)14-10(12)16/h3-6H,1-2H3,(H3,12,13,14,15,16).
What are the key properties of methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate?
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate has a molecular weight of 267.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate is sourced from PubChem (CID 134892189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).