methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate

C13H15N3O5S — CID 18823132

IUPACmethyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C)C(=S)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O5S/c1-8-9(5-4-6-10(8)16(19)20)12(18)14-13(22)15(2)7-11(17)21-3/h4-6H,7H2,1-3H3,(H,14,18,22)
InChIKeySQAIFSDDULQWRV-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.02
Rot. Bonds4

About methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate

methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate (PubChem CID 18823132) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate
PubChem CID18823132
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C)C(=S)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O5S/c1-8-9(5-4-6-10(8)16(19)20)12(18)14-13(22)15(2)7-11(17)21-3/h4-6H,7H2,1-3H3,(H,14,18,22)
InChIKeySQAIFSDDULQWRV-UHFFFAOYSA-N
XLogP1.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate (CID 18823132) is methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate is COC(=O)CN(C)C(=S)NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate?
The InChIKey is SQAIFSDDULQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-8-9(5-4-6-10(8)16(19)20)12(18)14-13(22)15(2)7-11(17)21-3/h4-6H,7H2,1-3H3,(H,14,18,22).
What are the key properties of methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate?
methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate has a molecular weight of 325.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 18823132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).